ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

C29H46N4O5 — CID 152591909

About ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (PubChem CID 152591909) has the molecular formula C29H46N4O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
• PubChem CID: 152591909
• Molecular Formula: C29H46N4O5
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.35
• IUPAC Name: ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
• SMILES: CCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)[C@@H]1CCCN(C(=O)CCOC)C1
• InChI: InChI=1S/C29H46N4O5/c1-3-38-29(36)25(32-28(35)23-12-10-19-33(21-23)26(34)17-20-37-2)14-8-6-4-5-7-13-24-16-15-22-11-9-18-30-27(22)31-24/h15-16,23,25H,3-14,17-21H2,1-2H3,(H,30,31)(H,32,35)/t23-,25+/m1/s1
• InChIKey: YVQPOEZOKJFCMP-NOZRDPDXSA-N
• XLogP: 3.65
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The IUPAC name of ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (CID 152591909) is ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

What is the SMILES notation for ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The canonical SMILES for ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is CCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)[C@@H]1CCCN(C(=O)CCOC)C1.

What is the InChIKey of ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The InChIKey is YVQPOEZOKJFCMP-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H46N4O5/c1-3-38-29(36)25(32-28(35)23-12-10-19-33(21-23)26(34)17-20-37-2)14-8-6-4-5-7-13-24-16-15-22-11-9-18-30-27(22)31-24/h15-16,23,25H,3-14,17-21H2,1-2H3,(H,30,31)(H,32,35)/t23-,25+/m1/s1.

What are the key properties of ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate has a molecular weight of 530.71 g/mol, XLogP of 3.65, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is sourced from PubChem (CID 152591909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).