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

C31H38ClN3O3 — CID 73175942

IUPAC4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCC(CN2C(=O)C3CCCCC3N(Cc3ccccc3Cl)C2=O)CC1
InChIInChI=1S/C31H38ClN3O3/c32-27-12-6-4-10-25(27)21-34-28-13-7-5-11-26(28)30(37)35(31(34)38)20-23-14-16-24(17-15-23)29(36)33-19-18-22-8-2-1-3-9-22/h1-4,6,8-10,12,23-24,26,28H,5,7,11,13-21H2,(H,33,36)
InChIKeyMMVRMLQORVMRKD-UHFFFAOYSA-N
MW536.12 g/mol
LogP5.83
Rot. Bonds8

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

4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 73175942) has the molecular formula C31H38ClN3O3 and a molecular weight of 536.12 g/mol. Its IUPAC name is 4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID73175942
Molecular FormulaC31H38ClN3O3
Molecular Weight536.12 g/mol
Exact Mass535.26
IUPAC Name4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCC(CN2C(=O)C3CCCCC3N(Cc3ccccc3Cl)C2=O)CC1
InChIInChI=1S/C31H38ClN3O3/c32-27-12-6-4-10-25(27)21-34-28-13-7-5-11-26(28)30(37)35(31(34)38)20-23-14-16-24(17-15-23)29(36)33-19-18-22-8-2-1-3-9-22/h1-4,6,8-10,12,23-24,26,28H,5,7,11,13-21H2,(H,33,36)
InChIKeyMMVRMLQORVMRKD-UHFFFAOYSA-N
XLogP5.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 73216260
4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 78295303
2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide
CID 75545038
3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 75185699
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 28637020
N-[2-[(2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 113218812
4-[[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 12006068
1-[(2-chlorophenyl)methylsulfonyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
CID 43909904
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 2903396
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 93490238

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 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) is 4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is O=C(NCCc1ccccc1)C1CCC(CN2C(=O)C3CCCCC3N(Cc3ccccc3Cl)C2=O)CC1.
What is the InChIKey of 4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is MMVRMLQORVMRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O3/c32-27-12-6-4-10-25(27)21-34-28-13-7-5-11-26(28)30(37)35(31(34)38)20-23-14-16-24(17-15-23)29(36)33-19-18-22-8-2-1-3-9-22/h1-4,6,8-10,12,23-24,26,28H,5,7,11,13-21H2,(H,33,36).
What are the key properties of 4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 536.12 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 73175942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).