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

IUPACN-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCC1=CC=C(C=C1)C2=CC=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)N4C[C@H]5CC(CN5C6=CC=CC=C64)Cl
InChIInChI=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
InChIKeyIGYKTJCWHAIITP-JUERFOTFSA-N
MW522.00 g/mol
LogP6.50
Rot. Bonds4

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 522.00 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 NameN-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
PubChem CID70242260
Molecular FormulaC32H28ClN3O2
Molecular Weight522.00 g/mol
Exact Mass521.19
IUPAC NameN-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCC1=CC=C(C=C1)C2=CC=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)N4C[C@H]5CC(CN5C6=CC=CC=C64)Cl
InChIInChI=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
InChIKeyIGYKTJCWHAIITP-JUERFOTFSA-N
XLogP6.50
TPSA52.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity837

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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 CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)N4C[C@H]5CC(CN5C6=CC=CC=C64)Cl.
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 522.00 g/mol, XLogP of 6.50, 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).