methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C29H27N3O4 — CID 40905960

About methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 40905960) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• PubChem CID: 40905960
• Molecular Formula: C29H27N3O4
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)c4ccccc4O)cc3[C@H]3C=CC[C@H]32)cc1
• InChI: InChI=1S/C29H27N3O4/c1-17(31-32-28(34)23-6-3-4-9-26(23)33)20-14-15-25-24(16-20)21-7-5-8-22(21)27(30-25)18-10-12-19(13-11-18)29(35)36-2/h3-7,9-16,21-22,27,30,33H,8H2,1-2H3,(H,32,34)/b31-17-/t21-,22+,27-/m0/s1
• InChIKey: IKEZOTBPZRETAX-TZHPNRCJSA-N
• XLogP: 5.16
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The IUPAC name of methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 40905960) is methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The canonical SMILES for methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)c4ccccc4O)cc3[C@H]3C=CC[C@H]32)cc1.

What is the InChIKey of methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The InChIKey is IKEZOTBPZRETAX-TZHPNRCJSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-17(31-32-28(34)23-6-3-4-9-26(23)33)20-14-15-25-24(16-20)21-7-5-8-22(21)27(30-25)18-10-12-19(13-11-18)29(35)36-2/h3-7,9-16,21-22,27,30,33H,8H2,1-2H3,(H,32,34)/b31-17-/t21-,22+,27-/m0/s1.

What are the key properties of methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 481.55 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 40905960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).