(3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C26H23ClN2O2 — CID 7087561

About (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

(3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 7087561) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 7087561
• Molecular Formula: C26H23ClN2O2
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.14
• IUPAC Name: (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: COc1ccc(NC(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2ccc(Cl)cc2)N3)cc1
• InChI: InChI=1S/C26H23ClN2O2/c1-31-20-12-10-19(11-13-20)28-26(30)17-7-14-24-23(15-17)21-3-2-4-22(21)25(29-24)16-5-8-18(27)9-6-16/h2-3,5-15,21-22,25,29H,4H2,1H3,(H,28,30)/t21-,22+,25-/m0/s1
• InChIKey: VSNYNWKZXCVVPL-FBLLAGFSSA-N
• XLogP: 6.43
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 7087561) is (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2ccc(Cl)cc2)N3)cc1.

What is the InChIKey of (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is VSNYNWKZXCVVPL-FBLLAGFSSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-31-20-12-10-19(11-13-20)28-26(30)17-7-14-24-23(15-17)21-3-2-4-22(21)25(29-24)16-5-8-18(27)9-6-16/h2-3,5-15,21-22,25,29H,4H2,1H3,(H,28,30)/t21-,22+,25-/m0/s1.

What are the key properties of (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

(3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 430.94 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 7087561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).