tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate

C39H40N6O3 — CID 70865178

About tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate (PubChem CID 70865178) has the molecular formula C39H40N6O3 and a molecular weight of 640.79 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate
• PubChem CID: 70865178
• Molecular Formula: C39H40N6O3
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.32
• IUPAC Name: tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(CN(CC4=CCNCC4)C(=O)c4ccncc4)c3cc2-c2ccccc2)cc1
• InChI: InChI=1S/C39H40N6O3/c1-39(2,3)48-38(47)43-24-27-9-11-30(12-10-27)36-32(29-7-5-4-6-8-29)23-33-34(44-36)17-22-42-35(33)26-45(25-28-13-18-40-19-14-28)37(46)31-15-20-41-21-16-31/h4-13,15-17,20-23,40H,14,18-19,24-26H2,1-3H3,(H,43,47)
• InChIKey: MPSOODILBGEXQY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate (CID 70865178) is tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(CN(CC4=CCNCC4)C(=O)c4ccncc4)c3cc2-c2ccccc2)cc1.

What is the InChIKey of tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?

The InChIKey is MPSOODILBGEXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O3/c1-39(2,3)48-38(47)43-24-27-9-11-30(12-10-27)36-32(29-7-5-4-6-8-29)23-33-34(44-36)17-22-42-35(33)26-45(25-28-13-18-40-19-14-28)37(46)31-15-20-41-21-16-31/h4-13,15-17,20-23,40H,14,18-19,24-26H2,1-3H3,(H,43,47).

What are the key properties of tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate has a molecular weight of 640.79 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(1,2,3,6-tetrahydropyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70865178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).