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

C25H25N5O — CID 134146440

IUPAC(3R,5S)-1-benzyl-8-cyano-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)c2cc(C#N)ccc2[C@H](C)N1C(=O)Nc1cccnc1
InChIInChI=1S/C25H25N5O/c1-18-16-29(17-20-7-4-3-5-8-20)24-13-21(14-26)10-11-23(24)19(2)30(18)25(31)28-22-9-6-12-27-15-22/h3-13,15,18-19H,16-17H2,1-2H3,(H,28,31)/t18-,19+/m1/s1
InChIKeyYSJQTBCCKOJHFP-MOPGFXCFSA-N
MW411.51 g/mol
LogP4.96
Rot. Bonds3

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

(3R,5S)-1-benzyl-8-cyano-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 134146440) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-8-cyano-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-cyano-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID134146440
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name(3R,5S)-1-benzyl-8-cyano-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)c2cc(C#N)ccc2[C@H](C)N1C(=O)Nc1cccnc1
InChIInChI=1S/C25H25N5O/c1-18-16-29(17-20-7-4-3-5-8-20)24-13-21(14-26)10-11-23(24)19(2)30(18)25(31)28-22-9-6-12-27-15-22/h3-13,15,18-19H,16-17H2,1-2H3,(H,28,31)/t18-,19+/m1/s1
InChIKeyYSJQTBCCKOJHFP-MOPGFXCFSA-N
XLogP4.96
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-8-cyano-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-cyano-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 134146440) is (3R,5S)-1-benzyl-8-cyano-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-cyano-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-cyano-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(Cc2ccccc2)c2cc(C#N)ccc2[C@H](C)N1C(=O)Nc1cccnc1.
What is the InChIKey of (3R,5S)-1-benzyl-8-cyano-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is YSJQTBCCKOJHFP-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H25N5O/c1-18-16-29(17-20-7-4-3-5-8-20)24-13-21(14-26)10-11-23(24)19(2)30(18)25(31)28-22-9-6-12-27-15-22/h3-13,15,18-19H,16-17H2,1-2H3,(H,28,31)/t18-,19+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-8-cyano-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R,5S)-1-benzyl-8-cyano-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 4.96, 3 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-cyano-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 134146440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).