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

C32H28ClN3O2 — CID 70290698

IUPACN-[4-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4CC(Cl)CN4c4ccccc43)cc2)cc1
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-/m0/s1
InChIKeyIGYKTJCWHAIITP-JKGBFCRXSA-N
MW522.05 g/mol
LogP6.76
Rot. Bonds4

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

N-[4-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide (PubChem CID 70290698) has the molecular formula C32H28ClN3O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[4-[(3aS)-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-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
PubChem CID70290698
Molecular FormulaC32H28ClN3O2
Molecular Weight522.05 g/mol
Exact Mass521.19
IUPAC NameN-[4-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4CC(Cl)CN4c4ccccc43)cc2)cc1
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-/m0/s1
InChIKeyIGYKTJCWHAIITP-JKGBFCRXSA-N
XLogP6.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-[(3aS)-2-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70245535
N-[4-[(3aS)-2-oxo-1,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651247
N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651228
[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
CID 70246291
N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 20651266
N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651219
2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
CID 22405091
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 10742640
N-[4-[(4-chlorophenyl)-methylcarbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22010622
N-[4-(ethylamino)phenyl]-2-(4-methylphenyl)benzamide
CID 141052756
N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 10698351

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aS)-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-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide (CID 70290698) is N-[4-[(3aS)-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-[(3aS)-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-[(3aS)-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-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
The InChIKey is IGYKTJCWHAIITP-JKGBFCRXSA-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-/m0/s1.
What are the key properties of N-[4-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
N-[4-[(3aS)-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-[(3aS)-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 70290698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).