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

C31H27ClN2O7 — CID 125428035

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

(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 125428035) has the molecular formula C31H27ClN2O7 and a molecular weight of 575.02 g/mol. Its IUPAC name is (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

Molecular Properties

• Compound Name: (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• PubChem CID: 125428035
• Molecular Formula: C31H27ClN2O7
• Molecular Weight: 575.02 g/mol
• Exact Mass: 574.15
• IUPAC Name: (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]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(OCc3cccnc3)c1)C2=O
• InChI: InChI=1S/C31H27ClN2O7/c1-16-10-21-25(29(36)31(16)30(37)26-22(38-2)13-23(39-3)27(32)28(26)41-31)20(12-24(35)34-21)18-7-4-8-19(11-18)40-15-17-6-5-9-33-14-17/h4-9,11,13-14,16,20H,10,12,15H2,1-3H3,(H,34,35)/t16-,20+,31+/m1/s1
• InChIKey: SURKYUKYXUPNET-SDFBSAGKSA-N
• XLogP: 4.81
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.02
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 125428035) is (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

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

The canonical SMILES for (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]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(OCc3cccnc3)c1)C2=O.

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

The InChIKey is SURKYUKYXUPNET-SDFBSAGKSA-N. The full InChI is InChI=1S/C31H27ClN2O7/c1-16-10-21-25(29(36)31(16)30(37)26-22(38-2)13-23(39-3)27(32)28(26)41-31)20(12-24(35)34-21)18-7-4-8-19(11-18)40-15-17-6-5-9-33-14-17/h4-9,11,13-14,16,20H,10,12,15H2,1-3H3,(H,34,35)/t16-,20+,31+/m1/s1.

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

(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 575.02 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 125428035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).