(2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

C30H26ClN3O9 — CID 125427743

About (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

(2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (PubChem CID 125427743) has the molecular formula C30H26ClN3O9 and a molecular weight of 608.00 g/mol. Its IUPAC name is (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.

Molecular Properties

• Compound Name: (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• PubChem CID: 125427743
• Molecular Formula: C30H26ClN3O9
• Molecular Weight: 608.00 g/mol
• Exact Mass: 607.14
• IUPAC Name: (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc3c(c1)OCO3)C2=O
• InChI: InChI=1S/C30H26ClN3O9/c1-12-8-14-20(25(35)30(12)26(36)21-17(39-4)10-18(40-5)23(31)24(21)43-30)19(13-6-7-15-16(9-13)42-11-41-15)22-27(32-14)33(2)29(38)34(3)28(22)37/h6-7,9-10,12,19,32H,8,11H2,1-5H3/t12-,19+,30+/m1/s1
• InChIKey: FCHQWKBMFNYAAD-ZXSLXWSKSA-N
• XLogP: 2.92
• TPSA: 136.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.00
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

The IUPAC name of (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (CID 125427743) is (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.

What is the SMILES notation for (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

The canonical SMILES for (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc3c(c1)OCO3)C2=O.

What is the InChIKey of (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

The InChIKey is FCHQWKBMFNYAAD-ZXSLXWSKSA-N. The full InChI is InChI=1S/C30H26ClN3O9/c1-12-8-14-20(25(35)30(12)26(36)21-17(39-4)10-18(40-5)23(31)24(21)43-30)19(13-6-7-15-16(9-13)42-11-41-15)22-27(32-14)33(2)29(38)34(3)28(22)37/h6-7,9-10,12,19,32H,8,11H2,1-5H3/t12-,19+,30+/m1/s1.

What are the key properties of (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

(2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone has a molecular weight of 608.00 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is sourced from PubChem (CID 125427743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).