5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide

C29H29ClN4O5 — CID 15989429

IUPAC5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
SMILESCOc1ccccc1CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C29H29ClN4O5/c1-39-25-14-5-2-9-20(25)18-31-26(35)15-6-7-16-33-28(37)23-12-3-4-13-24(23)34(29(33)38)19-27(36)32-22-11-8-10-21(30)17-22/h2-5,8-14,17H,6-7,15-16,18-19H2,1H3,(H,31,35)(H,32,36)
InChIKeyGIMAORGLYVEIQR-UHFFFAOYSA-N
MW549.03 g/mol
LogP3.95
Rot. Bonds11

About 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide

5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide (PubChem CID 15989429) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide.

Molecular Properties

Compound Name5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
PubChem CID15989429
Molecular FormulaC29H29ClN4O5
Molecular Weight549.03 g/mol
Exact Mass548.18
IUPAC Name5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
SMILESCOc1ccccc1CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C29H29ClN4O5/c1-39-25-14-5-2-9-20(25)18-31-26(35)15-6-7-16-33-28(37)23-12-3-4-13-24(23)34(29(33)38)19-27(36)32-22-11-8-10-21(30)17-22/h2-5,8-14,17H,6-7,15-16,18-19H2,1H3,(H,31,35)(H,32,36)
InChIKeyGIMAORGLYVEIQR-UHFFFAOYSA-N
XLogP3.95
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?
The IUPAC name of 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide (CID 15989429) is 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide.
What is the SMILES notation for 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?
The canonical SMILES for 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide is COc1ccccc1CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O.
What is the InChIKey of 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?
The InChIKey is GIMAORGLYVEIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-39-25-14-5-2-9-20(25)18-31-26(35)15-6-7-16-33-28(37)23-12-3-4-13-24(23)34(29(33)38)19-27(36)32-22-11-8-10-21(30)17-22/h2-5,8-14,17H,6-7,15-16,18-19H2,1H3,(H,31,35)(H,32,36).
What are the key properties of 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?
5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide has a molecular weight of 549.03 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide is sourced from PubChem (CID 15989429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).