4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

C34H36N4O5 — CID 46247786

IUPAC4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C34H36N4O5/c1-23(39)26-15-17-28(18-16-26)36-31(40)22-37-30-10-6-5-9-29(30)33(42)38(34(37)43)21-25-11-13-27(14-12-25)32(41)35-20-19-24-7-3-2-4-8-24/h2-10,15-18,25,27H,11-14,19-22H2,1H3,(H,35,41)(H,36,40)
InChIKeyLRFKSLOFBQHOEW-UHFFFAOYSA-N
MW580.69 g/mol
LogP4.17
Rot. Bonds10

About 4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 46247786) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is 4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID46247786
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Name4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C34H36N4O5/c1-23(39)26-15-17-28(18-16-26)36-31(40)22-37-30-10-6-5-9-29(30)33(42)38(34(37)43)21-25-11-13-27(14-12-25)32(41)35-20-19-24-7-3-2-4-8-24/h2-10,15-18,25,27H,11-14,19-22H2,1H3,(H,35,41)(H,36,40)
InChIKeyLRFKSLOFBQHOEW-UHFFFAOYSA-N
XLogP4.17
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 46247780
4-[[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 12006068
ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate
CID 22430059
3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 15989633
N-(3-acetylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]acetamide
CID 6502365
5-[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylpentanamide
CID 50763150
N-(4-acetylphenyl)-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)quinazolin-1-yl]acetamide
CID 46925575
N-(3-chlorophenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 22430065
N-(4-butylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030767
2-[3-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-phenylacetamide
CID 22430011
4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 22589687
1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 98194424

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (CID 46247786) is 4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is CC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is LRFKSLOFBQHOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-23(39)26-15-17-28(18-16-26)36-31(40)22-37-30-10-6-5-9-29(30)33(42)38(34(37)43)21-25-11-13-27(14-12-25)32(41)35-20-19-24-7-3-2-4-8-24/h2-10,15-18,25,27H,11-14,19-22H2,1H3,(H,35,41)(H,36,40).
What are the key properties of 4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 580.69 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 46247786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).