N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide

C32H28ClN3O2 — CID 70242260

About N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide

N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide (PubChem CID 70242260) has the molecular formula C32H28ClN3O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
• PubChem CID: 70242260
• Molecular Formula: C32H28ClN3O2
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
• SMILES: Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4CC(Cl)CN4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C32H28ClN3O2/c1-21-10-12-22(13-11-21)27-6-2-3-7-28(27)31(37)34-25-16-14-23(15-17-25)32(38)36-20-26-18-24(33)19-35(26)29-8-4-5-9-30(29)36/h2-17,24,26H,18-20H2,1H3,(H,34,37)/t24?,26-/m1/s1
• InChIKey: IGYKTJCWHAIITP-JUERFOTFSA-N
• XLogP: 6.76
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?

The IUPAC name of N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide (CID 70242260) is N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide.

What is the SMILES notation for N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?

The canonical SMILES for N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4CC(Cl)CN4c4ccccc43)cc2)cc1.

What is the InChIKey of N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?

The InChIKey is IGYKTJCWHAIITP-JUERFOTFSA-N. The full InChI is InChI=1S/C32H28ClN3O2/c1-21-10-12-22(13-11-21)27-6-2-3-7-28(27)31(37)34-25-16-14-23(15-17-25)32(38)36-20-26-18-24(33)19-35(26)29-8-4-5-9-30(29)36/h2-17,24,26H,18-20H2,1H3,(H,34,37)/t24?,26-/m1/s1.

What are the key properties of N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?

N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide has a molecular weight of 522.05 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide is sourced from PubChem (CID 70242260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).