N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide

C27H30ClN3O7 — CID 158106636

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)CC3CCC(O)CC3)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C27H30ClN3O7/c1-37-23-13-24(38-2)21(12-20(23)28)29-25(34)15-30-22-6-4-3-5-19(22)26(35)31(27(30)36)14-18(33)11-16-7-9-17(32)10-8-16/h3-6,12-13,16-17,32H,7-11,14-15H2,1-2H3,(H,29,34)
InChIKeyFPXMUIOHUCGPJZ-UHFFFAOYSA-N
MW544.00 g/mol
LogP2.98
Rot. Bonds9

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 158106636) has the molecular formula C27H30ClN3O7 and a molecular weight of 544.00 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide
PubChem CID158106636
Molecular FormulaC27H30ClN3O7
Molecular Weight544.00 g/mol
Exact Mass543.18
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)CC3CCC(O)CC3)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C27H30ClN3O7/c1-37-23-13-24(38-2)21(12-20(23)28)29-25(34)15-30-22-6-4-3-5-19(22)26(35)31(27(30)36)14-18(33)11-16-7-9-17(32)10-8-16/h3-6,12-13,16-17,32H,7-11,14-15H2,1-2H3,(H,29,34)
InChIKeyFPXMUIOHUCGPJZ-UHFFFAOYSA-N
XLogP2.98
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 25165041
N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 46247876
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(5-morpholin-4-yl-2-oxopentyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 160804593
4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide
CID 155322951
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 59317683
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(4-cyclobutyl-4-oxobutyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 158027386
2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 174688957
N-(5-chloro-2-methoxyphenyl)-2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 6617080
2-(1-ethyl-2,4-dioxoquinazolin-3-yl)-N-(2-methoxyphenyl)acetamide
CID 3432119
N-(5-chloro-2-methoxy-4-methylphenyl)-2-[3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 71064007
N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 47780117
2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16801018

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide (CID 158106636) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide is COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)CC3CCC(O)CC3)c(=O)c3ccccc32)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The InChIKey is FPXMUIOHUCGPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O7/c1-37-23-13-24(38-2)21(12-20(23)28)29-25(34)15-30-22-6-4-3-5-19(22)26(35)31(27(30)36)14-18(33)11-16-7-9-17(32)10-8-16/h3-6,12-13,16-17,32H,7-11,14-15H2,1-2H3,(H,29,34).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 544.00 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[3-(4-hydroxycyclohexyl)-2-oxopropyl]-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 158106636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).