(2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

C33H28ClN5O8 — CID 127253987

About (2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

(2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (PubChem CID 127253987) has the molecular formula C33H28ClN5O8 and a molecular weight of 658.07 g/mol. Its IUPAC name is (2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[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-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• PubChem CID: 127253987
• Molecular Formula: C33H28ClN5O8
• Molecular Weight: 658.07 g/mol
• Exact Mass: 657.16
• IUPAC Name: (2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[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)C3c1cccc(Oc3ncccn3)c1)C2=O
• InChI: InChI=1S/C33H28ClN5O8/c1-15-12-18-22(27(40)33(15)28(41)23-19(44-4)14-20(45-5)25(34)26(23)47-33)21(24-29(37-18)38(2)32(43)39(3)30(24)42)16-8-6-9-17(13-16)46-31-35-10-7-11-36-31/h6-11,13-15,21,37H,12H2,1-5H3/t15-,21?,33+/m1/s1
• InChIKey: MPRDYDZXXCOQCC-XIDNLUAHSA-N
• XLogP: 3.77
• TPSA: 152.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.07
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[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-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (CID 127253987) is (2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[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-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[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-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[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)C3c1cccc(Oc3ncccn3)c1)C2=O.

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

The InChIKey is MPRDYDZXXCOQCC-XIDNLUAHSA-N. The full InChI is InChI=1S/C33H28ClN5O8/c1-15-12-18-22(27(40)33(15)28(41)23-19(44-4)14-20(45-5)25(34)26(23)47-33)21(24-29(37-18)38(2)32(43)39(3)30(24)42)16-8-6-9-17(13-16)46-31-35-10-7-11-36-31/h6-11,13-15,21,37H,12H2,1-5H3/t15-,21?,33+/m1/s1.

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

(2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone has a molecular weight of 658.07 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is sourced from PubChem (CID 127253987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).