methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

C30H25N3O7 — CID 98457190

About methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 98457190) has the molecular formula C30H25N3O7 and a molecular weight of 539.54 g/mol. Its IUPAC name is methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• PubChem CID: 98457190
• Molecular Formula: C30H25N3O7
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.17
• IUPAC Name: methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• SMILES: COC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21
• InChI: InChI=1S/C30H25N3O7/c1-38-23-13-11-19(16-24(23)39-2)26-27(28(34)20-8-6-9-21(15-20)33(36)37)32-22-10-5-4-7-18(22)12-14-25(32)30(26,17-31)29(35)40-3/h4-16,25-27H,1-3H3/t25-,26+,27-,30-/m1/s1
• InChIKey: RZBCFKXJEQWHAQ-UUROJUAVSA-N
• XLogP: 4.55
• TPSA: 132.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The IUPAC name of methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (CID 98457190) is methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

What is the SMILES notation for methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The canonical SMILES for methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is COC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21.

What is the InChIKey of methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The InChIKey is RZBCFKXJEQWHAQ-UUROJUAVSA-N. The full InChI is InChI=1S/C30H25N3O7/c1-38-23-13-11-19(16-24(23)39-2)26-27(28(34)20-8-6-9-21(15-20)33(36)37)32-22-10-5-4-7-18(22)12-14-25(32)30(26,17-31)29(35)40-3/h4-16,25-27H,1-3H3/t25-,26+,27-,30-/m1/s1.

What are the key properties of methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 539.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 98457190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).