[(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone

C32H24N2O4 — CID 41012654

About [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone

[(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone (PubChem CID 41012654) has the molecular formula C32H24N2O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone
• PubChem CID: 41012654
• Molecular Formula: C32H24N2O4
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.17
• IUPAC Name: [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]12
• InChI: InChI=1S/C32H24N2O4/c35-31(23-13-5-2-6-14-23)29-27-19-18-21-10-7-8-17-26(21)33(27)30(28(29)22-11-3-1-4-12-22)32(36)24-15-9-16-25(20-24)34(37)38/h1-20,27-30H/t27-,28+,29-,30-/m0/s1
• InChIKey: NMHDINZUWSXCHF-XJYHXZFBSA-N
• XLogP: 6.34
• TPSA: 80.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
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 [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone?

The IUPAC name of [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone (CID 41012654) is [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone.

What is the SMILES notation for [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone?

The canonical SMILES for [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]12.

What is the InChIKey of [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone?

The InChIKey is NMHDINZUWSXCHF-XJYHXZFBSA-N. The full InChI is InChI=1S/C32H24N2O4/c35-31(23-13-5-2-6-14-23)29-27-19-18-21-10-7-8-17-26(21)33(27)30(28(29)22-11-3-1-4-12-22)32(36)24-15-9-16-25(20-24)34(37)38/h1-20,27-30H/t27-,28+,29-,30-/m0/s1.

What are the key properties of [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone?

[(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone has a molecular weight of 500.55 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 41012654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).