N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide

C31H32N4O6 — CID 46254547

About N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide (PubChem CID 46254547) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide
• PubChem CID: 46254547
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide
• SMILES: CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21
• InChI: InChI=1S/C31H32N4O6/c1-3-14-33(15-4-2)28(36)19-34-25-17-22(29(37)32-18-21-10-13-26-27(16-21)41-20-40-26)11-12-24(25)30(38)35(31(34)39)23-8-6-5-7-9-23/h5-13,16-17H,3-4,14-15,18-20H2,1-2H3,(H,32,37)
• InChIKey: VOOXYILDWPBZGI-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide (CID 46254547) is N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide is CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide?

The InChIKey is VOOXYILDWPBZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-3-14-33(15-4-2)28(36)19-34-25-17-22(29(37)32-18-21-10-13-26-27(16-21)41-20-40-26)11-12-24(25)30(38)35(31(34)39)23-8-6-5-7-9-23/h5-13,16-17H,3-4,14-15,18-20H2,1-2H3,(H,32,37).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide is sourced from PubChem (CID 46254547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).