tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate

C40H38N10O2 — CID 143370963

About tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate

tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate (PubChem CID 143370963) has the molecular formula C40H38N10O2 and a molecular weight of 690.81 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate
• PubChem CID: 143370963
• Molecular Formula: C40H38N10O2
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.32
• IUPAC Name: tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C/c1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
• InChI: InChI=1S/C40H38N10O2/c1-40(2,3)52-39(51)42-24-34-45-48-38-31-23-30(27-9-5-4-6-10-27)35(43-32(31)18-22-50(34)38)28-14-12-26(13-15-28)25-49-20-16-29(17-21-49)36-44-37(47-46-36)33-11-7-8-19-41-33/h4-15,18-19,22-24,29H,16-17,20-21,25H2,1-3H3,(H,44,46,47)/b42-24+
• InChIKey: UPTYAIFKIANOTD-HAPYPFFUSA-N
• XLogP: 7.53
• TPSA: 139.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate (CID 143370963) is tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C/c1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12.

What is the InChIKey of tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate?

The InChIKey is UPTYAIFKIANOTD-HAPYPFFUSA-N. The full InChI is InChI=1S/C40H38N10O2/c1-40(2,3)52-39(51)42-24-34-45-48-38-31-23-30(27-9-5-4-6-10-27)35(43-32(31)18-22-50(34)38)28-14-12-26(13-15-28)25-49-20-16-29(17-21-49)36-44-37(47-46-36)33-11-7-8-19-41-33/h4-15,18-19,22-24,29H,16-17,20-21,25H2,1-3H3,(H,44,46,47)/b42-24+.

What are the key properties of tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate?

tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate has a molecular weight of 690.81 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methylidene]carbamate is sourced from PubChem (CID 143370963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).