(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

C29H24ClN3O7 — CID 125430383

About (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 125430383) has the molecular formula C29H24ClN3O7 and a molecular weight of 561.98 g/mol. Its IUPAC name is (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

Molecular Properties

• Compound Name: (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• PubChem CID: 125430383
• Molecular Formula: C29H24ClN3O7
• Molecular Weight: 561.98 g/mol
• Exact Mass: 561.13
• IUPAC Name: (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cccc(Oc3ncccn3)c1)C2=O
• InChI: InChI=1S/C29H24ClN3O7/c1-14-10-18-22(26(35)29(14)27(36)23-19(37-2)13-20(38-3)24(30)25(23)40-29)17(12-21(34)33-18)15-6-4-7-16(11-15)39-28-31-8-5-9-32-28/h4-9,11,13-14,17H,10,12H2,1-3H3,(H,33,34)/t14-,17-,29+/m1/s1
• InChIKey: KATMDIGZCZATKZ-WZYUCLQXSA-N
• XLogP: 4.42
• TPSA: 125.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.98
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The IUPAC name of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 125430383) is (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

What is the SMILES notation for (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The canonical SMILES for (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cccc(Oc3ncccn3)c1)C2=O.

What is the InChIKey of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The InChIKey is KATMDIGZCZATKZ-WZYUCLQXSA-N. The full InChI is InChI=1S/C29H24ClN3O7/c1-14-10-18-22(26(35)29(14)27(36)23-19(37-2)13-20(38-3)24(30)25(23)40-29)17(12-21(34)33-18)15-6-4-7-16(11-15)39-28-31-8-5-9-32-28/h4-9,11,13-14,17H,10,12H2,1-3H3,(H,33,34)/t14-,17-,29+/m1/s1.

What are the key properties of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 561.98 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 125430383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).