tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate

C36H52N6O3 — CID 135372528

About tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate (PubChem CID 135372528) has the molecular formula C36H52N6O3 and a molecular weight of 616.85 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate
• PubChem CID: 135372528
• Molecular Formula: C36H52N6O3
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.41
• IUPAC Name: tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CNCCCOc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2)CC1
• InChI: InChI=1S/C36H52N6O3/c1-36(2,3)45-35(43)42-22-14-28(15-23-42)26-37-16-8-24-44-30-11-9-29(10-12-30)33-25-34(31-27-38-18-13-32(31)40-33)39-17-7-21-41-19-5-4-6-20-41/h9-13,18,25,27-28,37H,4-8,14-17,19-24,26H2,1-3H3,(H,39,40)
• InChIKey: IPYUQTPZTMCHKL-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate (CID 135372528) is tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCCCOc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate?

The InChIKey is IPYUQTPZTMCHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N6O3/c1-36(2,3)45-35(43)42-22-14-28(15-23-42)26-37-16-8-24-44-30-11-9-29(10-12-30)33-25-34(31-27-38-18-13-32(31)40-33)39-17-7-21-41-19-5-4-6-20-41/h9-13,18,25,27-28,37H,4-8,14-17,19-24,26H2,1-3H3,(H,39,40).

What are the key properties of tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate has a molecular weight of 616.85 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135372528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).