3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C29H38N4O2 — CID 142887037

IUPAC3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESC=CC(=O)[C@@H](Cc1ccc(CC)c(CC)c1)NN1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C29H38N4O2/c1-4-22-12-11-21(19-23(22)5-2)20-27(28(34)6-3)31-32-16-14-25(15-17-32)33-18-13-24-9-7-8-10-26(24)30-29(33)35/h6-12,19,25,27,31H,3-5,13-18,20H2,1-2H3,(H,30,35)/t27-/m1/s1
InChIKeyOJHZPWUCXBYAIC-HHHXNRCGSA-N
MW474.65 g/mol
LogP4.54
Rot. Bonds9

About 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 142887037) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID142887037
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESC=CC(=O)[C@@H](Cc1ccc(CC)c(CC)c1)NN1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C29H38N4O2/c1-4-22-12-11-21(19-23(22)5-2)20-27(28(34)6-3)31-32-16-14-25(15-17-32)33-18-13-24-9-7-8-10-26(24)30-29(33)35/h6-12,19,25,27,31H,3-5,13-18,20H2,1-2H3,(H,30,35)/t27-/m1/s1
InChIKeyOJHZPWUCXBYAIC-HHHXNRCGSA-N
XLogP4.54
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one 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

N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10032297
N-[(2R)-3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10077832
N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10326769
[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 68824445
N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58989562
N-[(2R)-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58989561
N-[(2R)-1-[2-(diethylamino)propyl-methylamino]-3-(3,4-diethylphenyl)-1-oxopropan-2-yl]-4-(3-oxo-1,2,5,6-tetrahydro-1,4-benzodiazocin-4-yl)piperidine-1-carboxamide
CID 142887018
[(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143112402
[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate
CID 69375449
N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 25008813
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate
CID 22184521
2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 59260997

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 142887037) is 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is C=CC(=O)[C@@H](Cc1ccc(CC)c(CC)c1)NN1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is OJHZPWUCXBYAIC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-4-22-12-11-21(19-23(22)5-2)20-27(28(34)6-3)31-32-16-14-25(15-17-32)33-18-13-24-9-7-8-10-26(24)30-29(33)35/h6-12,19,25,27,31H,3-5,13-18,20H2,1-2H3,(H,30,35)/t27-/m1/s1.
What are the key properties of 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 474.65 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2R)-1-(3,4-diethylphenyl)-3-oxopent-4-en-2-yl]amino]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 142887037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).