N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide

C23H27N5O3 — CID 142005664

IUPACN-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide
SMILESCC(C)CC(CC(N)=O)C(=O)NC1N=C(c2ccncc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C23H27N5O3/c1-14(2)12-16(13-19(24)29)22(30)27-21-23(31)28(3)18-7-5-4-6-17(18)20(26-21)15-8-10-25-11-9-15/h4-11,14,16,21H,12-13H2,1-3H3,(H2,24,29)(H,27,30)
InChIKeyKBRONELKZJMSDA-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.88
Rot. Bonds7

About N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide

N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide (PubChem CID 142005664) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound NameN-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide
PubChem CID142005664
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide
SMILESCC(C)CC(CC(N)=O)C(=O)NC1N=C(c2ccncc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C23H27N5O3/c1-14(2)12-16(13-19(24)29)22(30)27-21-23(31)28(3)18-7-5-4-6-17(18)20(26-21)15-8-10-25-11-9-15/h4-11,14,16,21H,12-13H2,1-3H3,(H2,24,29)(H,27,30)
InChIKeyKBRONELKZJMSDA-UHFFFAOYSA-N
XLogP1.88
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide 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

(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
CID 142005612
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
(2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide
CID 142005636
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
(2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene
CID 142005608
1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide
CID 10279018
3-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
CID 22984545
(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide
CID 142005631
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
cyclohexa-1,4-diene;bis(1-[(2R)-4-methyl-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide);palladium;dihydrate
CID 158453637

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide?
The IUPAC name of N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide (CID 142005664) is N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide?
The canonical SMILES for N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide is CC(C)CC(CC(N)=O)C(=O)NC1N=C(c2ccncc2)c2ccccc2N(C)C1=O.
What is the InChIKey of N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide?
The InChIKey is KBRONELKZJMSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14(2)12-16(13-19(24)29)22(30)27-21-23(31)28(3)18-7-5-4-6-17(18)20(26-21)15-8-10-25-11-9-15/h4-11,14,16,21H,12-13H2,1-3H3,(H2,24,29)(H,27,30).
What are the key properties of N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide?
N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide has a molecular weight of 421.50 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 142005664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).