(3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile

C25H18N4O5 — CID 41031049

About (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile

(3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile (PubChem CID 41031049) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile.

Molecular Properties

• Compound Name: (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
• PubChem CID: 41031049
• Molecular Formula: C25H18N4O5
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.13
• IUPAC Name: (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C(C#N)C=CN2[C@@H]3C(=O)c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H18N4O5/c1-14-5-7-17(8-6-14)28-24(31)20-19-11-15(13-26)9-10-27(19)22(21(20)25(28)32)23(30)16-3-2-4-18(12-16)29(33)34/h2-12,19-22H,1H3/t19-,20+,21+,22-/m0/s1
• InChIKey: LRYGJZHKKUCEHX-CBPXPLCBSA-N
• XLogP: 2.92
• TPSA: 124.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?

The IUPAC name of (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile (CID 41031049) is (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile.

What is the SMILES notation for (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?

The canonical SMILES for (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C(C#N)C=CN2[C@@H]3C(=O)c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?

The InChIKey is LRYGJZHKKUCEHX-CBPXPLCBSA-N. The full InChI is InChI=1S/C25H18N4O5/c1-14-5-7-17(8-6-14)28-24(31)20-19-11-15(13-26)9-10-27(19)22(21(20)25(28)32)23(30)16-3-2-4-18(12-16)29(33)34/h2-12,19-22H,1H3/t19-,20+,21+,22-/m0/s1.

What are the key properties of (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?

(3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile has a molecular weight of 454.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile is sourced from PubChem (CID 41031049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).