N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide

C32H30N4O2 — CID 70245544

IUPACN-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide
SMILESNC1CCC2=C(C1)N1CC=CC1=CC(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)N2
InChIInChI=1S/C32H30N4O2/c33-23-14-17-28-30(19-23)36-18-6-9-25(36)20-29(35-28)31(37)22-12-15-24(16-13-22)34-32(38)27-11-5-4-10-26(27)21-7-2-1-3-8-21/h1-13,15-16,20,23,29,35H,14,17-19,33H2,(H,34,38)
InChIKeyYTEKZLACONCBAC-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.24
Rot. Bonds5

About N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide

N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 70245544) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID70245544
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC NameN-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide
SMILESNC1CCC2=C(C1)N1CC=CC1=CC(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)N2
InChIInChI=1S/C32H30N4O2/c33-23-14-17-28-30(19-23)36-18-6-9-25(36)20-29(35-28)31(37)22-12-15-24(16-13-22)34-32(38)27-11-5-4-10-26(27)21-7-2-1-3-8-21/h1-13,15-16,20,23,29,35H,14,17-19,33H2,(H,34,38)
InChIKeyYTEKZLACONCBAC-UHFFFAOYSA-N
XLogP5.24
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
N-[4-[2-(dimethylamino)-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70245527
[6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate
CID 70241920
N-[4-(cyclopropylcarbamoyl)phenyl]-2-phenylbenzamide
CID 51299795
N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide
CID 69152435
2-phenyl-N-(2-phenylphenyl)benzamide
CID 2216278
N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride
CID 69222126
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
[(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-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide
CID 59862314
2-phenyl-N-[3-(phenylcarbamoylamino)phenyl]benzamide
CID 31812149
N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 20651266

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide (CID 70245544) is N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide is NC1CCC2=C(C1)N1CC=CC1=CC(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)N2.
What is the InChIKey of N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is YTEKZLACONCBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2/c33-23-14-17-28-30(19-23)36-18-6-9-25(36)20-29(35-28)31(37)22-12-15-24(16-13-22)34-32(38)27-11-5-4-10-26(27)21-7-2-1-3-8-21/h1-13,15-16,20,23,29,35H,14,17-19,33H2,(H,34,38).
What are the key properties of N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 502.62 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 70245544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).