6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

C30H36N4O6 — CID 50793415

About 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione (PubChem CID 50793415) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
• PubChem CID: 50793415
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
• SMILES: COc1cc2c(=O)n(Cc3ccc(C(=O)N4CCCC4)cc3)c(=O)n(CC(=O)N3CCCC(C)C3)c2cc1OC
• InChI: InChI=1S/C30H36N4O6/c1-20-7-6-14-32(17-20)27(35)19-33-24-16-26(40-3)25(39-2)15-23(24)29(37)34(30(33)38)18-21-8-10-22(11-9-21)28(36)31-12-4-5-13-31/h8-11,15-16,20H,4-7,12-14,17-19H2,1-3H3
• InChIKey: WQCRREBNUQPZKN-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 103.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?

The IUPAC name of 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione (CID 50793415) is 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione.

What is the SMILES notation for 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?

The canonical SMILES for 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione is COc1cc2c(=O)n(Cc3ccc(C(=O)N4CCCC4)cc3)c(=O)n(CC(=O)N3CCCC(C)C3)c2cc1OC.

What is the InChIKey of 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?

The InChIKey is WQCRREBNUQPZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-20-7-6-14-32(17-20)27(35)19-33-24-16-26(40-3)25(39-2)15-23(24)29(37)34(30(33)38)18-21-8-10-22(11-9-21)28(36)31-12-4-5-13-31/h8-11,15-16,20H,4-7,12-14,17-19H2,1-3H3.

What are the key properties of 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?

6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 548.64 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 50793415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).