methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

C31H41N3O3 — CID 150127273

About methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (PubChem CID 150127273) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
• PubChem CID: 150127273
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
• SMILES: COC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)C1=C(c2ccccc2)CCCC1
• InChI: InChI=1S/C31H41N3O3/c1-37-31(36)28(34-30(35)27-18-11-10-17-26(27)23-13-6-5-7-14-23)19-9-4-2-3-8-16-25-21-20-24-15-12-22-32-29(24)33-25/h5-7,13-14,20-21,28H,2-4,8-12,15-19,22H2,1H3,(H,32,33)(H,34,35)/t28-/m0/s1
• InChIKey: FAMKGTRWKIDUBR-NDEPHWFRSA-N
• XLogP: 6.01
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
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 methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The IUPAC name of methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (CID 150127273) is methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

What is the SMILES notation for methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The canonical SMILES for methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is COC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)C1=C(c2ccccc2)CCCC1.

What is the InChIKey of methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The InChIKey is FAMKGTRWKIDUBR-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-37-31(36)28(34-30(35)27-18-11-10-17-26(27)23-13-6-5-7-14-23)19-9-4-2-3-8-16-25-21-20-24-15-12-22-32-29(24)33-25/h5-7,13-14,20-21,28H,2-4,8-12,15-19,22H2,1H3,(H,32,33)(H,34,35)/t28-/m0/s1.

What are the key properties of methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate has a molecular weight of 503.69 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is sourced from PubChem (CID 150127273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).