(3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C25H28N4O2 — CID 134147643

IUPAC(3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCOc1ccc2c(c1)N(Cc1ccccc1)C[C@@H](C)N(C(=O)Nc1cccnc1)[C@H]2C
InChIInChI=1S/C25H28N4O2/c1-18-16-28(17-20-8-5-4-6-9-20)24-14-22(31-3)11-12-23(24)19(2)29(18)25(30)27-21-10-7-13-26-15-21/h4-15,18-19H,16-17H2,1-3H3,(H,27,30)/t18-,19+/m1/s1
InChIKeyCWYZYWVFYWIMBI-MOPGFXCFSA-N
MW416.53 g/mol
LogP5.09
Rot. Bonds4

About (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 134147643) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID134147643
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCOc1ccc2c(c1)N(Cc1ccccc1)C[C@@H](C)N(C(=O)Nc1cccnc1)[C@H]2C
InChIInChI=1S/C25H28N4O2/c1-18-16-28(17-20-8-5-4-6-9-20)24-14-22(31-3)11-12-23(24)19(2)29(18)25(30)27-21-10-7-13-26-15-21/h4-15,18-19H,16-17H2,1-3H3,(H,27,30)/t18-,19+/m1/s1
InChIKeyCWYZYWVFYWIMBI-MOPGFXCFSA-N
XLogP5.09
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(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
(3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134147890
(3R,5S)-N,1-dibenzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[4,3-e][1,4]diazepine-4-carboxamide
CID 134143901
(2R)-2-(2,4-dimethoxyphenyl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 92800272
(2S)-2-(2,4-dimethoxyphenyl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 92800271
(3aS,4R,7aS)-6-[(3-methoxyphenyl)methyl]-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155875444
(3S)-1-benzyl-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 34363990
(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
1-(2,5-dimethoxyphenyl)-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 46584301
(3R)-3-(4-methoxyphenyl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 94824028
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 134147643) is (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is COc1ccc2c(c1)N(Cc1ccccc1)C[C@@H](C)N(C(=O)Nc1cccnc1)[C@H]2C.
What is the InChIKey of (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is CWYZYWVFYWIMBI-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-16-28(17-20-8-5-4-6-9-20)24-14-22(31-3)11-12-23(24)19(2)29(18)25(30)27-21-10-7-13-26-15-21/h4-15,18-19H,16-17H2,1-3H3,(H,27,30)/t18-,19+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 134147643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).