9FI
Summary
| Name: | ~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide |
| Formula: | C33 H41 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 539.711 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H41N5O2/c34-20-23-6-5-7-24(18-23)21-36-31(39)30(19-26-22-35-29-11-4-2-9-27(26)29)37-32(40)38-16-14-33(15-17-38)13-12-25-8-1-3-10-28(25)33/h1-4,8-13,22-24,30,35H,5-7,14-21,34H2,(H,36,39)(H,37,40)/t23-,24+,30+/m0/s1 |
| InChIKey | InChI | 1.03 | DAMXHAMKVXERLM-FVBCXUTKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H]1CCC[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56)C1 |
| SMILES | CACTVS | 3.385 | NC[CH]1CCC[CH](CNC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C=CC23CCN(CC3)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)NC[C@@H]6CCC[C@@H](C6)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C=CC23CCN(CC3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)NCC6CCCC(C6)CN |
