4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide

C29H31N3O5 — CID 15989301

IUPAC4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc1OC
InChIInChI=1S/C29H31N3O5/c1-36-25-15-14-21(19-26(25)37-2)16-17-30-27(33)13-8-18-31-28(34)23-11-6-7-12-24(23)32(29(31)35)20-22-9-4-3-5-10-22/h3-7,9-12,14-15,19H,8,13,16-18,20H2,1-2H3,(H,30,33)
InChIKeyQWVWXONFGZYVNA-UHFFFAOYSA-N
MW501.58 g/mol
LogP3.37
Rot. Bonds11

About 4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide

4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide (PubChem CID 15989301) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
PubChem CID15989301
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc1OC
InChIInChI=1S/C29H31N3O5/c1-36-25-15-14-21(19-26(25)37-2)16-17-30-27(33)13-8-18-31-28(34)23-11-6-7-12-24(23)32(29(31)35)20-22-9-4-3-5-10-22/h3-7,9-12,14-15,19H,8,13,16-18,20H2,1-2H3,(H,30,33)
InChIKeyQWVWXONFGZYVNA-UHFFFAOYSA-N
XLogP3.37
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide (CID 15989301) is 4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide is COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc1OC.
What is the InChIKey of 4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
The InChIKey is QWVWXONFGZYVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-36-25-15-14-21(19-26(25)37-2)16-17-30-27(33)13-8-18-31-28(34)23-11-6-7-12-24(23)32(29(31)35)20-22-9-4-3-5-10-22/h3-7,9-12,14-15,19H,8,13,16-18,20H2,1-2H3,(H,30,33).
What are the key properties of 4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide has a molecular weight of 501.58 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 15989301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).