tert-butyl 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]methyl]carbamate

C40H40N10O2 — CID 15979647

IUPACtert-butyl 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]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
InChIInChI=1S/C40H40N10O2/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/h4-15,18-19,22-23,29H,16-17,20-21,24-25H2,1-3H3,(H,42,51)(H,44,46,47)
InChIKeyCEQOPTPVNKWMPY-UHFFFAOYSA-N
MW692.83 g/mol
LogP7.20
Rot. Bonds8

About tert-butyl 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]methyl]carbamate

tert-butyl 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]methyl]carbamate (PubChem CID 15979647) has the molecular formula C40H40N10O2 and a molecular weight of 692.83 g/mol. Its IUPAC name is tert-butyl 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]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl 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]methyl]carbamate
PubChem CID15979647
Molecular FormulaC40H40N10O2
Molecular Weight692.83 g/mol
Exact Mass692.33
IUPAC Nametert-butyl 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]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
InChIInChI=1S/C40H40N10O2/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/h4-15,18-19,22-23,29H,16-17,20-21,24-25H2,1-3H3,(H,42,51)(H,44,46,47)
InChIKeyCEQOPTPVNKWMPY-UHFFFAOYSA-N
XLogP7.20
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 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]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]methyl]carbamate?
The IUPAC name of tert-butyl 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]methyl]carbamate (CID 15979647) is tert-butyl 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]methyl]carbamate.
What is the SMILES notation for tert-butyl 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]methyl]carbamate?
The canonical SMILES for tert-butyl 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]methyl]carbamate is CC(C)(C)OC(=O)NCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12.
What is the InChIKey of tert-butyl 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]methyl]carbamate?
The InChIKey is CEQOPTPVNKWMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N10O2/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/h4-15,18-19,22-23,29H,16-17,20-21,24-25H2,1-3H3,(H,42,51)(H,44,46,47).
What are the key properties of tert-butyl 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]methyl]carbamate?
tert-butyl 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]methyl]carbamate has a molecular weight of 692.83 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]methyl]carbamate is sourced from PubChem (CID 15979647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).