6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione

C31H35ClN2O8 — CID 136648836

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione (PubChem CID 136648836) has the molecular formula C31H35ClN2O8 and a molecular weight of 599.08 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 136648836
• Molecular Formula: C31H35ClN2O8
• Molecular Weight: 599.08 g/mol
• Exact Mass: 598.21
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C31H35ClN2O8/c1-38-24-15-25(39-2)21(32)11-17(24)9-10-31(18-7-5-6-8-18)16-23(35)20(30(37)42-31)13-28-33-22-14-27(41-4)26(40-3)12-19(22)29(36)34-28/h11-12,14-15,18,20H,5-10,13,16H2,1-4H3,(H,33,34,36)
• InChIKey: JVBRNUMTIDEZHE-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 126.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione (CID 136648836) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione.

What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?

The InChIKey is JVBRNUMTIDEZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O8/c1-38-24-15-25(39-2)21(32)11-17(24)9-10-31(18-7-5-6-8-18)16-23(35)20(30(37)42-31)13-28-33-22-14-27(41-4)26(40-3)12-19(22)29(36)34-28/h11-12,14-15,18,20H,5-10,13,16H2,1-4H3,(H,33,34,36).

What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 599.08 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 136648836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).