(3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C25H28N4O — CID 134147890

IUPAC(3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2cccnc2)c2ccccc2[C@H](C)N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H28N4O/c1-19-17-28(18-22-11-8-14-26-15-22)24-13-7-6-12-23(24)20(2)29(19)25(30)27-16-21-9-4-3-5-10-21/h3-15,19-20H,16-18H2,1-2H3,(H,27,30)/t19-,20+/m1/s1
InChIKeyMLTMYDVQCHBUPB-UXHICEINSA-N
MW400.53 g/mol
LogP4.76
Rot. Bonds4

About (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 134147890) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID134147890
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name(3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2cccnc2)c2ccccc2[C@H](C)N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H28N4O/c1-19-17-28(18-22-11-8-14-26-15-22)24-13-7-6-12-23(24)20(2)29(19)25(30)27-16-21-9-4-3-5-10-21/h3-15,19-20H,16-18H2,1-2H3,(H,27,30)/t19-,20+/m1/s1
InChIKeyMLTMYDVQCHBUPB-UXHICEINSA-N
XLogP4.76
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-N,1-dibenzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[4,3-e][1,4]diazepine-4-carboxamide
CID 134143901
(3R,5S)-N,1-dibenzyl-8-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide
CID 134143554
(3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134147643
(3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134157075
(3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
CID 134133339
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 108506767
N-benzyl-2,6-dimethylpiperidine-1-carboxamide
CID 110755036
2-[1-(pyridin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64619006
N-(pyridin-3-ylmethyl)phenothiazine-10-carboxamide
CID 704264
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 134147890) is (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(Cc2cccnc2)c2ccccc2[C@H](C)N1C(=O)NCc1ccccc1.
What is the InChIKey of (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is MLTMYDVQCHBUPB-UXHICEINSA-N. The full InChI is InChI=1S/C25H28N4O/c1-19-17-28(18-22-11-8-14-26-15-22)24-13-7-6-12-23(24)20(2)29(19)25(30)27-16-21-9-4-3-5-10-21/h3-15,19-20H,16-18H2,1-2H3,(H,27,30)/t19-,20+/m1/s1.
What are the key properties of (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 134147890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).