N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

C31H40N4O6 — CID 98194202

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide (PubChem CID 98194202) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
• PubChem CID: 98194202
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
• SMILES: COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c2=O)cc1OC
• InChI: InChI=1S/C31H40N4O6/c1-21-16-22(2)19-33(18-21)29(37)20-35-25-9-6-5-8-24(25)30(38)34(31(35)39)15-7-10-28(36)32-14-13-23-11-12-26(40-3)27(17-23)41-4/h5-6,8-9,11-12,17,21-22H,7,10,13-16,18-20H2,1-4H3,(H,32,36)/t21-,22-/m1/s1
• InChIKey: DMXIVRUBTMDYTJ-FGZHOGPDSA-N
• XLogP: 2.82
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?

The IUPAC name of 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) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide is COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c2=O)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?

The InChIKey is DMXIVRUBTMDYTJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-21-16-22(2)19-33(18-21)29(37)20-35-25-9-6-5-8-24(25)30(38)34(31(35)39)15-7-10-28(36)32-14-13-23-11-12-26(40-3)27(17-23)41-4/h5-6,8-9,11-12,17,21-22H,7,10,13-16,18-20H2,1-4H3,(H,32,36)/t21-,22-/m1/s1.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide has a molecular weight of 564.68 g/mol, XLogP of 2.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 98194202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).