tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine

C45H48N12O2 — CID 67234534

IUPACtert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cccc3ccc(-c4nnc5ccccn45)nc23)C1.N[C@@H]1CCCN(c2cccc3ccc(-c4nnc5ccccn45)nc23)C1
InChIInChI=1S/C25H28N6O2.C20H20N6/c1-25(2,3)33-24(32)26-18-9-7-14-30(16-18)20-10-6-8-17-12-13-19(27-22(17)20)23-29-28-21-11-4-5-15-31(21)23;21-15-6-4-11-25(13-15)17-7-3-5-14-9-10-16(22-19(14)17)20-24-23-18-8-1-2-12-26(18)20/h4-6,8,10-13,15,18H,7,9,14,16H2,1-3H3,(H,26,32);1-3,5,7-10,12,15H,4,6,11,13,21H2/t;15-/m.1/s1
InChIKeyXINQDVJORNSMJP-DYYGGQLPSA-N
MW788.96 g/mol
LogP7.31
Rot. Bonds5

About tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine

tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine (PubChem CID 67234534) has the molecular formula C45H48N12O2 and a molecular weight of 788.96 g/mol. Its IUPAC name is tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine.

Molecular Properties

Compound Nametert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine
PubChem CID67234534
Molecular FormulaC45H48N12O2
Molecular Weight788.96 g/mol
Exact Mass788.40
IUPAC Nametert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cccc3ccc(-c4nnc5ccccn45)nc23)C1.N[C@@H]1CCCN(c2cccc3ccc(-c4nnc5ccccn45)nc23)C1
InChIInChI=1S/C25H28N6O2.C20H20N6/c1-25(2,3)33-24(32)26-18-9-7-14-30(16-18)20-10-6-8-17-12-13-19(27-22(17)20)23-29-28-21-11-4-5-15-31(21)23;21-15-6-4-11-25(13-15)17-7-3-5-14-9-10-16(22-19(14)17)20-24-23-18-8-1-2-12-26(18)20/h4-6,8,10-13,15,18H,7,9,14,16H2,1-3H3,(H,26,32);1-3,5,7-10,12,15H,4,6,11,13,21H2/t;15-/m.1/s1
InChIKeyXINQDVJORNSMJP-DYYGGQLPSA-N
XLogP7.31
TPSA156.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.96
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine?
The IUPAC name of tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine (CID 67234534) is tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine.
What is the SMILES notation for tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine?
The canonical SMILES for tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine is CC(C)(C)OC(=O)NC1CCCN(c2cccc3ccc(-c4nnc5ccccn45)nc23)C1.N[C@@H]1CCCN(c2cccc3ccc(-c4nnc5ccccn45)nc23)C1.
What is the InChIKey of tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine?
The InChIKey is XINQDVJORNSMJP-DYYGGQLPSA-N. The full InChI is InChI=1S/C25H28N6O2.C20H20N6/c1-25(2,3)33-24(32)26-18-9-7-14-30(16-18)20-10-6-8-17-12-13-19(27-22(17)20)23-29-28-21-11-4-5-15-31(21)23;21-15-6-4-11-25(13-15)17-7-3-5-14-9-10-16(22-19(14)17)20-24-23-18-8-1-2-12-26(18)20/h4-6,8,10-13,15,18H,7,9,14,16H2,1-3H3,(H,26,32);1-3,5,7-10,12,15H,4,6,11,13,21H2/t;15-/m.1/s1.
What are the key properties of tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine?
tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine has a molecular weight of 788.96 g/mol, XLogP of 7.31, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine is sourced from PubChem (CID 67234534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).