benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C27H29NO3 — CID 6981498

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

benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6981498) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6981498
• Molecular Formula: C27H29NO3
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.21
• IUPAC Name: benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(C(C)C)cc2)C1C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H29NO3/c1-17(2)20-12-14-21(15-13-20)25-24(27(30)31-16-19-8-5-4-6-9-19)18(3)28-22-10-7-11-23(29)26(22)25/h4-6,8-9,12-15,17,24-25H,7,10-11,16H2,1-3H3/t24?,25-/m1/s1
• InChIKey: CGHWPNJQJCDKGZ-WUBHUQEYSA-N
• XLogP: 5.73
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6981498) is benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(C(C)C)cc2)C1C(=O)OCc1ccccc1.

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

The InChIKey is CGHWPNJQJCDKGZ-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-17(2)20-12-14-21(15-13-20)25-24(27(30)31-16-19-8-5-4-6-9-19)18(3)28-22-10-7-11-23(29)26(22)25/h4-6,8-9,12-15,17,24-25H,7,10-11,16H2,1-3H3/t24?,25-/m1/s1.

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

benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6981498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).