2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C37H41NO7 — CID 98182327

About 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98182327) has the molecular formula C37H41NO7 and a molecular weight of 611.74 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98182327
• Molecular Formula: C37H41NO7
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.29
• IUPAC Name: 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccccc2OCc2ccccc2)cc1OC
• InChI: InChI=1S/C37H41NO7/c1-23(2)43-17-18-44-37(40)34-24(3)38-29-19-27(26-15-16-32(41-4)33(21-26)42-5)20-30(39)36(29)35(34)28-13-9-10-14-31(28)45-22-25-11-7-6-8-12-25/h6-16,21,23,27,35,38H,17-20,22H2,1-5H3/t27-,35+/m0/s1
• InChIKey: GFFVWMUFOXNOCM-JCVFDAPQSA-N
• XLogP: 6.61
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98182327) is 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccccc2OCc2ccccc2)cc1OC.

What is the InChIKey of 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is GFFVWMUFOXNOCM-JCVFDAPQSA-N. The full InChI is InChI=1S/C37H41NO7/c1-23(2)43-17-18-44-37(40)34-24(3)38-29-19-27(26-15-16-32(41-4)33(21-26)42-5)20-30(39)36(29)35(34)28-13-9-10-14-31(28)45-22-25-11-7-6-8-12-25/h6-16,21,23,27,35,38H,17-20,22H2,1-5H3/t27-,35+/m0/s1.

What are the key properties of 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98182327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).