ZNC
概要
表記: | 3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine |
組成式: | C21 H23 N3 |
電荷: | 0 |
化学式量: | 317.427 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | 3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine |
OpenEye OEToolkits | 2.0.7 | 3-[1-(3-phenylpropyl)-3,6-dihydro-2~{H}-pyridin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(CCN1CC=C(CC1)c1c[NH]c2ncccc21)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C21H23N3/c1-2-6-17(7-3-1)8-5-13-24-14-10-18(11-15-24)20-16-23-21-19(20)9-4-12-22-21/h1-4,6-7,9-10,12,16H,5,8,11,13-15H2,(H,22,23) |
InChIKey | InChI | 1.03 | IWLWNPOFKPUZCM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C(CN1CCC(=CC1)c2c[nH]c3ncccc23)Cc4ccccc4 |
SMILES | CACTVS | 3.385 | C(CN1CCC(=CC1)c2c[nH]c3ncccc23)Cc4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCN2CCC(=CC2)c3c[nH]c4c3cccn4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCN2CCC(=CC2)c3c[nH]c4c3cccn4 |