methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C21H20N2O5 — CID 11879997

About methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 11879997) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• PubChem CID: 11879997
• Molecular Formula: C21H20N2O5
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.14
• IUPAC Name: methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2Nc3c(OC)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1
• InChI: InChI=1S/C21H20N2O5/c1-27-18-11-14(23(25)26)10-17-15-4-3-5-16(15)19(22-20(17)18)12-6-8-13(9-7-12)21(24)28-2/h3-4,6-11,15-16,19,22H,5H2,1-2H3/t15-,16-,19-/m0/s1
• InChIKey: WTGRLGCHWTUYKT-BXWFABGCSA-N
• XLogP: 4.22
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.40
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The IUPAC name of methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 11879997) is methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The canonical SMILES for methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3c(OC)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1.

What is the InChIKey of methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The InChIKey is WTGRLGCHWTUYKT-BXWFABGCSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-27-18-11-14(23(25)26)10-17-15-4-3-5-16(15)19(22-20(17)18)12-6-8-13(9-7-12)21(24)28-2/h3-4,6-11,15-16,19,22H,5H2,1-2H3/t15-,16-,19-/m0/s1.

What are the key properties of methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 380.40 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 11879997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).