(2S,8'R)-7-chloro-5'-[4-[hydroxy(oxido)amino]phenyl]-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

C29H26ClN4O9- — CID 163171843

About (2S,8'R)-7-chloro-5'-[4-[hydroxy(oxido)amino]phenyl]-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-[hydroxy(oxido)amino]phenyl]-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 163171843) has the molecular formula C29H26ClN4O9- and a molecular weight of 610.00 g/mol. Its IUPAC name is (2S,8'R)-7-chloro-5'-[4-[hydroxy(oxido)amino]phenyl]-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-[hydroxy(oxido)amino]phenyl]-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: 163171843
• Molecular Formula: C29H26ClN4O9-
• Molecular Weight: 610.00 g/mol
• Exact Mass: 609.14
• IUPAC Name: (2S,8'R)-7-chloro-5'-[4-[hydroxy(oxido)amino]phenyl]-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(N([O-])O)cc1)C2=O
• InChI: InChI=1S/C29H26ClN4O9/c1-12-10-15-19(24(35)29(12)25(36)20-16(41-4)11-17(42-5)22(30)23(20)43-29)18(13-6-8-14(9-7-13)34(39)40)21-26(31-15)32(2)28(38)33(3)27(21)37/h6-9,11-12,18,31,39H,10H2,1-5H3/q-1/t12-,18?,29+/m1/s1
• InChIKey: DCMKXRURRRCIIU-MMLLSBTESA-N
• XLogP: 2.88
• TPSA: 164.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.00
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-[hydroxy(oxido)amino]phenyl]-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-[hydroxy(oxido)amino]phenyl]-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 163171843) is (2S,8'R)-7-chloro-5'-[4-[hydroxy(oxido)amino]phenyl]-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-[hydroxy(oxido)amino]phenyl]-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-[hydroxy(oxido)amino]phenyl]-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(N([O-])O)cc1)C2=O.

What is the InChIKey of (2S,8'R)-7-chloro-5'-[4-[hydroxy(oxido)amino]phenyl]-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 DCMKXRURRRCIIU-MMLLSBTESA-N. The full InChI is InChI=1S/C29H26ClN4O9/c1-12-10-15-19(24(35)29(12)25(36)20-16(41-4)11-17(42-5)22(30)23(20)43-29)18(13-6-8-14(9-7-13)34(39)40)21-26(31-15)32(2)28(38)33(3)27(21)37/h6-9,11-12,18,31,39H,10H2,1-5H3/q-1/t12-,18?,29+/m1/s1.

What are the key properties of (2S,8'R)-7-chloro-5'-[4-[hydroxy(oxido)amino]phenyl]-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-[hydroxy(oxido)amino]phenyl]-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 610.00 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8'R)-7-chloro-5'-[4-[hydroxy(oxido)amino]phenyl]-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 163171843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).