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

C29H27NO3 — CID 1372666

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

2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1372666) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1372666
• Molecular Formula: C29H27NO3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.20
• IUPAC Name: 2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C29H27NO3/c1-19-26(29(32)33-18-17-20-9-3-2-4-10-20)27(28-24(30-19)15-8-16-25(28)31)23-14-7-12-21-11-5-6-13-22(21)23/h2-7,9-14,27,30H,8,15-18H2,1H3/t27-/m1/s1
• InChIKey: YLQHGMDPTJHSMS-HHHXNRCGSA-N
• XLogP: 5.59
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1372666) is 2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1.

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

The InChIKey is YLQHGMDPTJHSMS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27NO3/c1-19-26(29(32)33-18-17-20-9-3-2-4-10-20)27(28-24(30-19)15-8-16-25(28)31)23-14-7-12-21-11-5-6-13-22(21)23/h2-7,9-14,27,30H,8,15-18H2,1H3/t27-/m1/s1.

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

2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1372666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).