7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

C25H22ClN3O8 — CID 163094021

About 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (PubChem CID 163094021) has the molecular formula C25H22ClN3O8 and a molecular weight of 527.92 g/mol. Its IUPAC name is 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.

Molecular Properties

• Compound Name: 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• PubChem CID: 163094021
• Molecular Formula: C25H22ClN3O8
• Molecular Weight: 527.92 g/mol
• Exact Mass: 527.11
• IUPAC Name: 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C(=O)c3cc4c(=O)n(CC(C)=O)c(=O)n(C)c4nc3CC1C)C2=O
• InChI: InChI=1S/C25H22ClN3O8/c1-10-6-14-12(7-13-22(27-14)28(3)24(34)29(23(13)33)9-11(2)30)20(31)25(10)21(32)17-15(35-4)8-16(36-5)18(26)19(17)37-25/h7-8,10H,6,9H2,1-5H3
• InChIKey: SZZGFMSMCHERJR-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 135.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.92
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

The IUPAC name of 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (CID 163094021) is 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.

What is the SMILES notation for 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

The canonical SMILES for 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is COc1cc(OC)c2c(c1Cl)OC1(C(=O)c3cc4c(=O)n(CC(C)=O)c(=O)n(C)c4nc3CC1C)C2=O.

What is the InChIKey of 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

The InChIKey is SZZGFMSMCHERJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O8/c1-10-6-14-12(7-13-22(27-14)28(3)24(34)29(23(13)33)9-11(2)30)20(31)25(10)21(32)17-15(35-4)8-16(36-5)18(26)19(17)37-25/h7-8,10H,6,9H2,1-5H3.

What are the key properties of 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone has a molecular weight of 527.92 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is sourced from PubChem (CID 163094021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).