N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide

C32H35N3O4S — CID 124539928

About N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide

N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide (PubChem CID 124539928) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
• PubChem CID: 124539928
• Molecular Formula: C32H35N3O4S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.23
• IUPAC Name: N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
• SMILES: COc1ccc(CSCC(=O)N/N=C(/C)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2cccc(OC)c2OC)N3)cc1
• InChI: InChI=1S/C32H35N3O4S/c1-20(34-35-30(36)19-40-18-21-11-14-23(37-2)15-12-21)22-13-16-28-27(17-22)24-7-5-8-25(24)31(33-28)26-9-6-10-29(38-3)32(26)39-4/h5-7,9-17,24-25,31,33H,8,18-19H2,1-4H3,(H,35,36)/b34-20-/t24-,25+,31-/m1/s1
• InChIKey: QYRRJXHOBJQUTB-FKLGDXBMSA-N
• XLogP: 6.31
• TPSA: 81.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?

The IUPAC name of N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide (CID 124539928) is N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?

The canonical SMILES for N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)N/N=C(/C)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2cccc(OC)c2OC)N3)cc1.

What is the InChIKey of N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?

The InChIKey is QYRRJXHOBJQUTB-FKLGDXBMSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-20(34-35-30(36)19-40-18-21-11-14-23(37-2)15-12-21)22-13-16-28-27(17-22)24-7-5-8-25(24)31(33-28)26-9-6-10-29(38-3)32(26)39-4/h5-7,9-17,24-25,31,33H,8,18-19H2,1-4H3,(H,35,36)/b34-20-/t24-,25+,31-/m1/s1.

What are the key properties of N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?

N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide has a molecular weight of 557.72 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 124539928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).