(6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline

C24H22N2O4 — CID 126004937

About (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline

(6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline (PubChem CID 126004937) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline.

Molecular Properties

• Compound Name: (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
• PubChem CID: 126004937
• Molecular Formula: C24H22N2O4
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.16
• IUPAC Name: (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
• SMILES: COc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3c4ccccc4C[C@H]32)cc1OC
• InChI: InChI=1S/C24H22N2O4/c1-29-21-10-7-15(12-22(21)30-2)24-19-11-14-5-3-4-6-17(14)23(19)18-13-16(26(27)28)8-9-20(18)25-24/h3-10,12-13,19,23-25H,11H2,1-2H3/t19-,23+,24+/m1/s1
• InChIKey: ISXHNJVIKZMHBM-YGOYIFOWSA-N
• XLogP: 5.08
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?

The IUPAC name of (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline (CID 126004937) is (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline.

What is the SMILES notation for (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?

The canonical SMILES for (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline is COc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3c4ccccc4C[C@H]32)cc1OC.

What is the InChIKey of (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?

The InChIKey is ISXHNJVIKZMHBM-YGOYIFOWSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-21-10-7-15(12-22(21)30-2)24-19-11-14-5-3-4-6-17(14)23(19)18-13-16(26(27)28)8-9-20(18)25-24/h3-10,12-13,19,23-25H,11H2,1-2H3/t19-,23+,24+/m1/s1.

What are the key properties of (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?

(6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline has a molecular weight of 402.45 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline is sourced from PubChem (CID 126004937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).