4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide

C29H31ClN4O7 — CID 46247749

IUPAC4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide
SMILESCOc1ccc(CCNC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C29H31ClN4O7/c1-39-24-10-7-19(15-25(24)40-2)11-12-31-27(36)18-34-23-9-8-20(30)16-22(23)28(37)33(29(34)38)13-3-6-26(35)32-17-21-5-4-14-41-21/h4-5,7-10,14-16H,3,6,11-13,17-18H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyXAGJMOGFJQERML-UHFFFAOYSA-N
MW583.04 g/mol
LogP2.88
Rot. Bonds13

About 4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide

4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide (PubChem CID 46247749) has the molecular formula C29H31ClN4O7 and a molecular weight of 583.04 g/mol. Its IUPAC name is 4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide
PubChem CID46247749
Molecular FormulaC29H31ClN4O7
Molecular Weight583.04 g/mol
Exact Mass582.19
IUPAC Name4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide
SMILESCOc1ccc(CCNC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C29H31ClN4O7/c1-39-24-10-7-19(15-25(24)40-2)11-12-31-27(36)18-34-23-9-8-20(30)16-22(23)28(37)33(29(34)38)13-3-6-26(35)32-17-21-5-4-14-41-21/h4-5,7-10,14-16H,3,6,11-13,17-18H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyXAGJMOGFJQERML-UHFFFAOYSA-N
XLogP2.88
TPSA133.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.04
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-benzyl-6-chloro-2,4-dioxoquinazolin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 22429536
2-[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 22423536
5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
CID 22429577
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(furan-2-ylmethyl)propanediamide
CID 108945055
4-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 3243629
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)quinazolin-1-yl]acetamide
CID 46925514
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 98194200
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 98194202
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 22429620
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 46925484
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(2S)-1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 92853681
3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 46506259

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of 4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide (CID 46247749) is 4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for 4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide is COc1ccc(CCNC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3cc(Cl)ccc32)cc1OC.
What is the InChIKey of 4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide?
The InChIKey is XAGJMOGFJQERML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O7/c1-39-24-10-7-19(15-25(24)40-2)11-12-31-27(36)18-34-23-9-8-20(30)16-22(23)28(37)33(29(34)38)13-3-6-26(35)32-17-21-5-4-14-41-21/h4-5,7-10,14-16H,3,6,11-13,17-18H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of 4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide?
4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide has a molecular weight of 583.04 g/mol, XLogP of 2.88, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 46247749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).