propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H35NO6 — CID 1007651

About propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1007651) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1007651
• Molecular Formula: C30H35NO6
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.25
• IUPAC Name: propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC
• InChI: InChI=1S/C30H35NO6/c1-7-36-25-13-10-20(16-26(25)35-6)28-27(30(33)37-17(2)3)18(4)31-23-14-21(15-24(32)29(23)28)19-8-11-22(34-5)12-9-19/h8-13,16-17,21,28,31H,7,14-15H2,1-6H3/t21-,28+/m0/s1
• InChIKey: QDQPXRYDOBNTDB-RBTNQOKQSA-N
• XLogP: 5.42
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1007651) is propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC.

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

The InChIKey is QDQPXRYDOBNTDB-RBTNQOKQSA-N. The full InChI is InChI=1S/C30H35NO6/c1-7-36-25-13-10-20(16-26(25)35-6)28-27(30(33)37-17(2)3)18(4)31-23-14-21(15-24(32)29(23)28)19-8-11-22(34-5)12-9-19/h8-13,16-17,21,28,31H,7,14-15H2,1-6H3/t21-,28+/m0/s1.

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

propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1007651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).