(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

C35H42N4O3 — CID 169240670

IUPAC(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
SMILESCCCCN1CC2N(C[C@@H](Cc3ccccc3)C1=O)C(=O)CCN2C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H42N4O3/c1-2-3-22-37-26-32-38(23-20-33(40)39(32)25-30(34(37)41)24-27-13-7-4-8-14-27)35(42)36-21-19-31(28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,30-32H,2-3,19-26H2,1H3,(H,36,42)/t30-,32?/m1/s1
InChIKeyKARDVHBMRKKYPT-VETVTEPKSA-N
MW566.75 g/mol
LogP5.28
Rot. Bonds10

About (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

(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 (PubChem CID 169240670) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169240670
Molecular FormulaC35H42N4O3
Molecular Weight566.75 g/mol
Exact Mass566.33
IUPAC Name(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
SMILESCCCCN1CC2N(C[C@@H](Cc3ccccc3)C1=O)C(=O)CCN2C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H42N4O3/c1-2-3-22-37-26-32-38(23-20-33(40)39(32)25-30(34(37)41)24-27-13-7-4-8-14-27)35(42)36-21-19-31(28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,30-32H,2-3,19-26H2,1H3,(H,36,42)/t30-,32?/m1/s1
InChIKeyKARDVHBMRKKYPT-VETVTEPKSA-N
XLogP5.28
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1CC2N(C[C@@H](Cc3ccccc3)C1=O)C(=O)CCN2C(=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is KARDVHBMRKKYPT-VETVTEPKSA-N. The full InChI is InChI=1S/C35H42N4O3/c1-2-3-22-37-26-32-38(23-20-33(40)39(32)25-30(34(37)41)24-27-13-7-4-8-14-27)35(42)36-21-19-31(28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,30-32H,2-3,19-26H2,1H3,(H,36,42)/t30-,32?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 566.75 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169240670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).