2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide

C29H34ClN3O3 — CID 75545038

IUPAC2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide
SMILESO=C(Cc1ccc(N2C(=O)C3CCCCC3N(Cc3ccccc3Cl)C2=O)cc1)NC1CCCCC1
InChIInChI=1S/C29H34ClN3O3/c30-25-12-6-4-8-21(25)19-32-26-13-7-5-11-24(26)28(35)33(29(32)36)23-16-14-20(15-17-23)18-27(34)31-22-9-2-1-3-10-22/h4,6,8,12,14-17,22,24,26H,1-3,5,7,9-11,13,18-19H2,(H,31,34)
InChIKeyKEFZWQJVSZTDHQ-UHFFFAOYSA-N
MW508.06 g/mol
LogP5.86
Rot. Bonds6

About 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide

2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide (PubChem CID 75545038) has the molecular formula C29H34ClN3O3 and a molecular weight of 508.06 g/mol. Its IUPAC name is 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide
PubChem CID75545038
Molecular FormulaC29H34ClN3O3
Molecular Weight508.06 g/mol
Exact Mass507.23
IUPAC Name2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide
SMILESO=C(Cc1ccc(N2C(=O)C3CCCCC3N(Cc3ccccc3Cl)C2=O)cc1)NC1CCCCC1
InChIInChI=1S/C29H34ClN3O3/c30-25-12-6-4-8-21(25)19-32-26-13-7-5-11-24(26)28(35)33(29(32)36)23-16-14-20(15-17-23)18-27(34)31-22-9-2-1-3-10-22/h4,6,8,12,14-17,22,24,26H,1-3,5,7,9-11,13,18-19H2,(H,31,34)
InChIKeyKEFZWQJVSZTDHQ-UHFFFAOYSA-N
XLogP5.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide with MolForge

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Related Compounds

N-cyclopropyl-2-[4-[1-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]acetamide
CID 74824642
6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73371632
4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 73175942
3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 75185699
N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 78418497
1-[(2-chlorophenyl)methyl]-N-cyclopentylpiperidine-4-carboxamide;oxalic acid
CID 2903315
N-cyclopentyl-2-phenylacetamide;hydrochloride
CID 69292876
N-cyclohexyl-2-(3,4-dichlorophenyl)acetamide
CID 2557208
2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide
CID 166604038
N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 75546499
5-chloro-1-[(2-chlorophenyl)methyl]-N-cyclohexyl-3-methylpyrazole-4-carboxamide
CID 29200902
2-chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide
CID 4788216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide (CID 75545038) is 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide is O=C(Cc1ccc(N2C(=O)C3CCCCC3N(Cc3ccccc3Cl)C2=O)cc1)NC1CCCCC1.
What is the InChIKey of 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide?
The InChIKey is KEFZWQJVSZTDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3/c30-25-12-6-4-8-21(25)19-32-26-13-7-5-11-24(26)28(35)33(29(32)36)23-16-14-20(15-17-23)18-27(34)31-22-9-2-1-3-10-22/h4,6,8,12,14-17,22,24,26H,1-3,5,7,9-11,13,18-19H2,(H,31,34).
What are the key properties of 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide?
2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide has a molecular weight of 508.06 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide is sourced from PubChem (CID 75545038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).