5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine

C39H58N8O5 — CID 171807613

About 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine

5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine (PubChem CID 171807613) has the molecular formula C39H58N8O5 and a molecular weight of 718.94 g/mol. Its IUPAC name is 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine.

Molecular Properties

• Compound Name: 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine
• PubChem CID: 171807613
• Molecular Formula: C39H58N8O5
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.45
• IUPAC Name: 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine
• SMILES: CCC(CN1CCC(COc2ccc3c(n2)NCCC3)C1)c1cc(N2CCN(C(=O)CCCC=O)CC2)cc(-n2nc(C)cc2C)c1.CN.O=CO
• InChI: InChI=1S/C37H51N7O3.CH5N.CH2O2/c1-4-30(25-41-14-12-29(24-41)26-47-35-11-10-31-8-7-13-38-37(31)39-35)32-21-33(23-34(22-32)44-28(3)20-27(2)40-44)42-15-17-43(18-16-42)36(46)9-5-6-19-45;1-2;2-1-3/h10-11,19-23,29-30H,4-9,12-18,24-26H2,1-3H3,(H,38,39);2H2,1H3;1H,(H,2,3)
• InChIKey: LHZLTOCTNGENPR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 159.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine?

The IUPAC name of 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine (CID 171807613) is 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine.

What is the SMILES notation for 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine?

The canonical SMILES for 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine is CCC(CN1CCC(COc2ccc3c(n2)NCCC3)C1)c1cc(N2CCN(C(=O)CCCC=O)CC2)cc(-n2nc(C)cc2C)c1.CN.O=CO.

What is the InChIKey of 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine?

The InChIKey is LHZLTOCTNGENPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O3.CH5N.CH2O2/c1-4-30(25-41-14-12-29(24-41)26-47-35-11-10-31-8-7-13-38-37(31)39-35)32-21-33(23-34(22-32)44-28(3)20-27(2)40-44)42-15-17-43(18-16-42)36(46)9-5-6-19-45;1-2;2-1-3/h10-11,19-23,29-30H,4-9,12-18,24-26H2,1-3H3,(H,38,39);2H2,1H3;1H,(H,2,3).

What are the key properties of 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine?

5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine has a molecular weight of 718.94 g/mol, XLogP of 4.43, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine is sourced from PubChem (CID 171807613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).