cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C35H43NO7 — CID 98183121

About cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98183121) has the molecular formula C35H43NO7 and a molecular weight of 589.73 g/mol. Its IUPAC name is cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98183121
• Molecular Formula: C35H43NO7
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.30
• IUPAC Name: cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC
• InChI: InChI=1S/C35H43NO7/c1-6-16-42-29-15-13-23(20-31(29)41-5)33-32(35(38)43-25-10-8-7-9-11-25)21(2)36-26-17-24(18-27(37)34(26)33)22-12-14-28(39-3)30(19-22)40-4/h12-15,19-20,24-25,33,36H,6-11,16-18H2,1-5H3/t24-,33+/m1/s1
• InChIKey: YCVNKPFUCPWEJB-IANOAQMISA-N
• XLogP: 6.74
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98183121) is cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC.

What is the InChIKey of cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is YCVNKPFUCPWEJB-IANOAQMISA-N. The full InChI is InChI=1S/C35H43NO7/c1-6-16-42-29-15-13-23(20-31(29)41-5)33-32(35(38)43-25-10-8-7-9-11-25)21(2)36-26-17-24(18-27(37)34(26)33)22-12-14-28(39-3)30(19-22)40-4/h12-15,19-20,24-25,33,36H,6-11,16-18H2,1-5H3/t24-,33+/m1/s1.

What are the key properties of cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 589.73 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98183121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).