(3R,5S)-1-benzyl-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C25H28N4O2 — CID 134141806

IUPAC(3R,5S)-1-benzyl-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCOc1cccc2c1N(Cc1ccccc1)C[C@@H](C)N(C(=O)Nc1cccnc1)[C@H]2C
InChIInChI=1S/C25H28N4O2/c1-18-16-28(17-20-9-5-4-6-10-20)24-22(12-7-13-23(24)31-3)19(2)29(18)25(30)27-21-11-8-14-26-15-21/h4-15,18-19H,16-17H2,1-3H3,(H,27,30)/t18-,19+/m1/s1
InChIKeySPPNGNHZLGXNMN-MOPGFXCFSA-N
MW416.53 g/mol
LogP5.09
Rot. Bonds4

About (3R,5S)-1-benzyl-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R,5S)-1-benzyl-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 134141806) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-9-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-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID134141806
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(3R,5S)-1-benzyl-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCOc1cccc2c1N(Cc1ccccc1)C[C@@H](C)N(C(=O)Nc1cccnc1)[C@H]2C
InChIInChI=1S/C25H28N4O2/c1-18-16-28(17-20-9-5-4-6-10-20)24-22(12-7-13-23(24)31-3)19(2)29(18)25(30)27-21-11-8-14-26-15-21/h4-15,18-19H,16-17H2,1-3H3,(H,27,30)/t18-,19+/m1/s1
InChIKeySPPNGNHZLGXNMN-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-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-9-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-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 134141806) is (3R,5S)-1-benzyl-9-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-9-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-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is COc1cccc2c1N(Cc1ccccc1)C[C@@H](C)N(C(=O)Nc1cccnc1)[C@H]2C.
What is the InChIKey of (3R,5S)-1-benzyl-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is SPPNGNHZLGXNMN-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-16-28(17-20-9-5-4-6-10-20)24-22(12-7-13-23(24)31-3)19(2)29(18)25(30)27-21-11-8-14-26-15-21/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-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R,5S)-1-benzyl-9-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-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 134141806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).