[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate

C29H35N5O4 — CID 10118707

About [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate

[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate (PubChem CID 10118707) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate.

Molecular Properties

• Compound Name: [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate
• PubChem CID: 10118707
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate
• SMILES: O=C(CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)NOC(=O)CCCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H35N5O4/c35-26(33-38-27(36)10-4-1-6-22-18-31-25-9-3-2-8-24(22)25)19-34-17-15-21(29(34)37)12-14-23-13-11-20-7-5-16-30-28(20)32-23/h2-3,8-9,11,13,18,21,31H,1,4-7,10,12,14-17,19H2,(H,30,32)(H,33,35)
• InChIKey: XULNRWNWYFOACO-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate?

The IUPAC name of [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate (CID 10118707) is [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate.

What is the SMILES notation for [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate?

The canonical SMILES for [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate is O=C(CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)NOC(=O)CCCCc1c[nH]c2ccccc12.

What is the InChIKey of [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate?

The InChIKey is XULNRWNWYFOACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c35-26(33-38-27(36)10-4-1-6-22-18-31-25-9-3-2-8-24(22)25)19-34-17-15-21(29(34)37)12-14-23-13-11-20-7-5-16-30-28(20)32-23/h2-3,8-9,11,13,18,21,31H,1,4-7,10,12,14-17,19H2,(H,30,32)(H,33,35).

What are the key properties of [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate?

[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate has a molecular weight of 517.63 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate is sourced from PubChem (CID 10118707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).