(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

C30H27ClN2O8 — CID 125428566

About (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[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-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 125428566) has the molecular formula C30H27ClN2O8 and a molecular weight of 579.01 g/mol. Its IUPAC name is (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[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-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• PubChem CID: 125428566
• Molecular Formula: C30H27ClN2O8
• Molecular Weight: 579.01 g/mol
• Exact Mass: 578.15
• IUPAC Name: (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• SMILES: COc1ccc2cc([C@@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(=O)n(C)c2c1
• InChI: InChI=1S/C30H27ClN2O8/c1-13-8-18-23(27(35)30(13)28(36)24-20(39-4)12-21(40-5)25(31)26(24)41-30)16(11-22(34)32-18)17-9-14-6-7-15(38-3)10-19(14)33(2)29(17)37/h6-7,9-10,12-13,16H,8,11H2,1-5H3,(H,32,34)/t13-,16+,30+/m1/s1
• InChIKey: PHMLJENVVDKMQE-FSCNSMQBSA-N
• XLogP: 3.70
• TPSA: 122.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.01
LogP ≤ 5	3.70
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-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[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-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 125428566) is (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[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-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[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-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is COc1ccc2cc([C@@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(=O)n(C)c2c1.

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

The InChIKey is PHMLJENVVDKMQE-FSCNSMQBSA-N. The full InChI is InChI=1S/C30H27ClN2O8/c1-13-8-18-23(27(35)30(13)28(36)24-20(39-4)12-21(40-5)25(31)26(24)41-30)16(11-22(34)32-18)17-9-14-6-7-15(38-3)10-19(14)33(2)29(17)37/h6-7,9-10,12-13,16H,8,11H2,1-5H3,(H,32,34)/t13-,16+,30+/m1/s1.

What are the key properties of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[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-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 579.01 g/mol, XLogP of 3.70, 4 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-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 125428566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).