[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate

C33H29N3O4 — CID 70246291

IUPAC[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
SMILESCC(=O)OC1C[C@@H]2CN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3N2C1
InChIInChI=1S/C33H29N3O4/c1-22(37)40-27-19-26-20-36(31-14-8-7-13-30(31)35(26)21-27)33(39)24-15-17-25(18-16-24)34-32(38)29-12-6-5-11-28(29)23-9-3-2-4-10-23/h2-18,26-27H,19-21H2,1H3,(H,34,38)/t26-,27?/m1/s1
InChIKeyRHQIVKXOUSIKDI-AVJYQCBHSA-N
MW531.61 g/mol
LogP5.78
Rot. Bonds5

About [(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate

[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate (PubChem CID 70246291) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is [(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate.

Molecular Properties

Compound Name[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
PubChem CID70246291
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Name[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
SMILESCC(=O)OC1C[C@@H]2CN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3N2C1
InChIInChI=1S/C33H29N3O4/c1-22(37)40-27-19-26-20-36(31-14-8-7-13-30(31)35(26)21-27)33(39)24-15-17-25(18-16-24)34-32(38)29-12-6-5-11-28(29)23-9-3-2-4-10-23/h2-18,26-27H,19-21H2,1H3,(H,34,38)/t26-,27?/m1/s1
InChIKeyRHQIVKXOUSIKDI-AVJYQCBHSA-N
XLogP5.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[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)-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
N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 10698351
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
N-[4-(2,3-dimethyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 15838539
[(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate
CID 70245884
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
[1-[4-[(2-methylbenzoyl)amino]benzoyl]-3,4-dihydro-2H-quinolin-4-yl] acetate
CID 19607914

Frequently Asked Questions

What is the IUPAC name of [(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate?
The IUPAC name of [(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate (CID 70246291) is [(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate.
What is the SMILES notation for [(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate?
The canonical SMILES for [(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate is CC(=O)OC1C[C@@H]2CN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3N2C1.
What is the InChIKey of [(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate?
The InChIKey is RHQIVKXOUSIKDI-AVJYQCBHSA-N. The full InChI is InChI=1S/C33H29N3O4/c1-22(37)40-27-19-26-20-36(31-14-8-7-13-30(31)35(26)21-27)33(39)24-15-17-25(18-16-24)34-32(38)29-12-6-5-11-28(29)23-9-3-2-4-10-23/h2-18,26-27H,19-21H2,1H3,(H,34,38)/t26-,27?/m1/s1.
What are the key properties of [(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate?
[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate has a molecular weight of 531.61 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate is sourced from PubChem (CID 70246291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).