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

C35H36N4O2 — CID 70245527

IUPACN-[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
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)C3C=C4C=CCN4C4=C(CCC(N(C)C)C4)N3)cc2)cc1
InChIInChI=1S/C35H36N4O2/c1-23-10-12-24(13-11-23)29-8-4-5-9-30(29)35(41)36-26-16-14-25(15-17-26)34(40)32-21-28-7-6-20-39(28)33-22-27(38(2)3)18-19-31(33)37-32/h4-17,21,27,32,37H,18-20,22H2,1-3H3,(H,36,41)
InChIKeyWWWVCQSKOHUICZ-UHFFFAOYSA-N
MW544.70 g/mol
LogP6.15
Rot. Bonds6

About 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

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 (PubChem CID 70245527) has the molecular formula C35H36N4O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID70245527
Molecular FormulaC35H36N4O2
Molecular Weight544.70 g/mol
Exact Mass544.28
IUPAC NameN-[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
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)C3C=C4C=CCN4C4=C(CCC(N(C)C)C4)N3)cc2)cc1
InChIInChI=1S/C35H36N4O2/c1-23-10-12-24(13-11-23)29-8-4-5-9-30(29)35(41)36-26-16-14-25(15-17-26)34(40)32-21-28-7-6-20-39(28)33-22-27(38(2)3)18-19-31(33)37-32/h4-17,21,27,32,37H,18-20,22H2,1-3H3,(H,36,41)
InChIKeyWWWVCQSKOHUICZ-UHFFFAOYSA-N
XLogP6.15
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[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-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 70245544
[(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-(ethylamino)phenyl]-2-(4-methylphenyl)benzamide
CID 141052756
N-[4-[(4-chlorophenyl)-methylcarbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22010622
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-[(2-hydroxy-5-methylphenyl)-methylcarbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22010705
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-[(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-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide
CID 69152435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)C3C=C4C=CCN4C4=C(CCC(N(C)C)C4)N3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is WWWVCQSKOHUICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2/c1-23-10-12-24(13-11-23)29-8-4-5-9-30(29)35(41)36-26-16-14-25(15-17-26)34(40)32-21-28-7-6-20-39(28)33-22-27(38(2)3)18-19-31(33)37-32/h4-17,21,27,32,37H,18-20,22H2,1-3H3,(H,36,41).
What are the key properties of 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?
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 has a molecular weight of 544.70 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70245527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).