N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C33H36N6O3 — CID 11467172

IUPACN-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCCCCN1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C33H36N6O3/c1-2-3-19-38-28-16-10-8-14-26(28)29(23-11-5-4-6-12-23)35-30(31(38)40)36-32(41)37-20-17-25(18-21-37)39-22-24-13-7-9-15-27(24)34-33(39)42/h4-16,25,30H,2-3,17-22H2,1H3,(H,34,42)(H,36,41)
InChIKeyGBGGBACSBIUZBG-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.22
Rot. Bonds6

About N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11467172) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11467172
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC NameN-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCCCCN1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C33H36N6O3/c1-2-3-19-38-28-16-10-8-14-26(28)29(23-11-5-4-6-12-23)35-30(31(38)40)36-32(41)37-20-17-25(18-21-37)39-22-24-13-7-9-15-27(24)34-33(39)42/h4-16,25,30H,2-3,17-22H2,1H3,(H,34,42)(H,36,41)
InChIKeyGBGGBACSBIUZBG-UHFFFAOYSA-N
XLogP5.22
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11308095
N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide
CID 142982314
N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide
CID 11238906
N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11570464
4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
CID 11215502
N-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 71055645
ethane;3-(1-hydroxypiperidin-4-yl)-1,4-dihydroquinazolin-2-one
CID 145302295
N-(2-methyl-3-oxo-8-phenylmethoxy-4,5-dihydro-1H-2-benzazepin-4-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11978197
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
CID 22472912
N-[(7R)-9-methyl-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11977861
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
CID 14208310

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11467172) is N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is CCCCN1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is GBGGBACSBIUZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-2-3-19-38-28-16-10-8-14-26(28)29(23-11-5-4-6-12-23)35-30(31(38)40)36-32(41)37-20-17-25(18-21-37)39-22-24-13-7-9-15-27(24)34-33(39)42/h4-16,25,30H,2-3,17-22H2,1H3,(H,34,42)(H,36,41).
What are the key properties of N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11467172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).