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

C28H31NO5 — CID 6968589

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

propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6968589) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6968589
• Molecular Formula: C28H31NO5
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.22
• IUPAC Name: propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OC(C)C)cc1OC
• InChI: InChI=1S/C28H31NO5/c1-16(2)34-28(31)25-17(3)29-21-13-20(18-9-7-6-8-10-18)14-22(30)27(21)26(25)19-11-12-23(32-4)24(15-19)33-5/h6-12,15-16,20,25-26H,13-14H2,1-5H3/t20-,25?,26+/m0/s1
• InChIKey: NJEIFRKZLPVAHM-KDZUSJKDSA-N
• XLogP: 5.23
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6968589) is propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OC(C)C)cc1OC.

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

The InChIKey is NJEIFRKZLPVAHM-KDZUSJKDSA-N. The full InChI is InChI=1S/C28H31NO5/c1-16(2)34-28(31)25-17(3)29-21-13-20(18-9-7-6-8-10-18)14-22(30)27(21)26(25)19-11-12-23(32-4)24(15-19)33-5/h6-12,15-16,20,25-26H,13-14H2,1-5H3/t20-,25?,26+/m0/s1.

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

propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6968589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).