(4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one

C27H35N3O3 — CID 54245347

About (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one (PubChem CID 54245347) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 54245347
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one
• SMILES: O=C(CCCCCCCCc1ccc2c(n1)NCCC2)N1C(=O)OC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C27H35N3O3/c31-25(30-24(20-33-27(30)32)19-21-11-6-5-7-12-21)15-9-4-2-1-3-8-14-23-17-16-22-13-10-18-28-26(22)29-23/h5-7,11-12,16-17,24H,1-4,8-10,13-15,18-20H2,(H,28,29)/t24-/m0/s1
• InChIKey: QSXDFNGGOIDGOJ-DEOSSOPVSA-N
• XLogP: 5.30
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one (CID 54245347) is (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one is O=C(CCCCCCCCc1ccc2c(n1)NCCC2)N1C(=O)OC[C@@H]1Cc1ccccc1.

What is the InChIKey of (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one?

The InChIKey is QSXDFNGGOIDGOJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N3O3/c31-25(30-24(20-33-27(30)32)19-21-11-6-5-7-12-21)15-9-4-2-1-3-8-14-23-17-16-22-13-10-18-28-26(22)29-23/h5-7,11-12,16-17,24H,1-4,8-10,13-15,18-20H2,(H,28,29)/t24-/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one has a molecular weight of 449.60 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 54245347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).