(2S,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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

C29H24Cl2N4O9 — CID 127253850

About (2S,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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 127253850) has the molecular formula C29H24Cl2N4O9 and a molecular weight of 643.44 g/mol. Its IUPAC name is (2S,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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: 127253850
• Molecular Formula: C29H24Cl2N4O9
• Molecular Weight: 643.44 g/mol
• Exact Mass: 642.09
• IUPAC Name: (2S,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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)C3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O
• InChI: InChI=1S/C29H24Cl2N4O9/c1-11-8-14-19(24(36)29(11)25(37)20-16(42-4)10-17(43-5)22(31)23(20)44-29)18(12-6-7-13(30)15(9-12)35(40)41)21-26(32-14)33(2)28(39)34(3)27(21)38/h6-7,9-11,18,32H,8H2,1-5H3/t11-,18?,29+/m1/s1
• InChIKey: WKPKANOGRQPWIC-JVHMWFGESA-N
• XLogP: 3.75
• TPSA: 161.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.44
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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 127253850) is (2S,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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)C3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O.

What is the InChIKey of (2S,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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 WKPKANOGRQPWIC-JVHMWFGESA-N. The full InChI is InChI=1S/C29H24Cl2N4O9/c1-11-8-14-19(24(36)29(11)25(37)20-16(42-4)10-17(43-5)22(31)23(20)44-29)18(12-6-7-13(30)15(9-12)35(40)41)21-26(32-14)33(2)28(39)34(3)27(21)38/h6-7,9-11,18,32H,8H2,1-5H3/t11-,18?,29+/m1/s1.

What are the key properties of (2S,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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 643.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-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 127253850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).