[(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone

C26H22N2O4 — CID 42387280

About [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone

[(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 42387280) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 42387280
• Molecular Formula: C26H22N2O4
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.16
• IUPAC Name: [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N32)cc1
• InChI: InChI=1S/C26H22N2O4/c1-32-20-14-11-19(12-15-20)26(29)25-23(18-8-3-2-4-9-18)24(28(30)31)22-16-13-17-7-5-6-10-21(17)27(22)25/h2-16,22-25H,1H3/t22-,23+,24-,25+/m0/s1
• InChIKey: RSBJEZXJRKBQLG-FQUZAXHOSA-N
• XLogP: 4.59
• TPSA: 72.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	4.59
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 [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone (CID 42387280) is [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N32)cc1.

What is the InChIKey of [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone?

The InChIKey is RSBJEZXJRKBQLG-FQUZAXHOSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-32-20-14-11-19(12-15-20)26(29)25-23(18-8-3-2-4-9-18)24(28(30)31)22-16-13-17-7-5-6-10-21(17)27(22)25/h2-16,22-25H,1H3/t22-,23+,24-,25+/m0/s1.

What are the key properties of [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone?

[(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 426.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 42387280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).