N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide

C35H42N4O3 — CID 176848122

IUPACN-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide
SMILESCC(C)C1CN2C(=O)CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)C2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C35H42N4O3/c1-26(2)31-24-39-32(25-37(34(31)41)22-19-27-12-6-3-7-13-27)38(23-20-33(39)40)35(42)36-21-18-30(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-17,26,30-32H,18-25H2,1-2H3,(H,36,42)
InChIKeyJQIKYUOKYWXBDO-UHFFFAOYSA-N
MW566.75 g/mol
LogP5.14
Rot. Bonds9

About N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide

N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide (PubChem CID 176848122) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide
PubChem CID176848122
Molecular FormulaC35H42N4O3
Molecular Weight566.75 g/mol
Exact Mass566.33
IUPAC NameN-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide
SMILESCC(C)C1CN2C(=O)CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)C2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C35H42N4O3/c1-26(2)31-24-39-32(25-37(34(31)41)22-19-27-12-6-3-7-13-27)38(23-20-33(39)40)35(42)36-21-18-30(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-17,26,30-32H,18-25H2,1-2H3,(H,36,42)
InChIKeyJQIKYUOKYWXBDO-UHFFFAOYSA-N
XLogP5.14
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide with MolForge

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Related Compounds

(7R)-7-benzyl-9-butyl-N-(3,3-diphenylpropyl)-4,8-dioxo-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide
CID 169240670
(6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 11584828
(2R)-2-methyl-N-(3-methylbutyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 92734308
3-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(3-methylbutyl)propanamide
CID 73258555
8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine
CID 142885485
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888405
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide
CID 112791234
1-benzyl-5-oxo-N-(3-phenylbutyl)pyrrolidine-2-carboxamide
CID 110410559
(3S,4S)-4-(2-hydroxyethyl)-5-oxo-N,1-bis(2-phenylethyl)pyrrolidine-3-carboxamide
CID 139227589
4-(2-hydroxy-4-methylpentanoyl)-1-(2-phenylethyl)piperazin-2-one
CID 91786581
(3S)-N-[2-[ethyl(methyl)amino]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 95130021
(4R)-1-(2-phenylethyl)-4-[(2S)-2-propan-2-ylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 97013354

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide?
The IUPAC name of N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide (CID 176848122) is N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide is CC(C)C1CN2C(=O)CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)C2CN(CCc2ccccc2)C1=O.
What is the InChIKey of N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide?
The InChIKey is JQIKYUOKYWXBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O3/c1-26(2)31-24-39-32(25-37(34(31)41)22-19-27-12-6-3-7-13-27)38(23-20-33(39)40)35(42)36-21-18-30(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-17,26,30-32H,18-25H2,1-2H3,(H,36,42).
What are the key properties of N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide?
N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide has a molecular weight of 566.75 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 176848122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).