tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H29N9O2 — CID 57406219

IUPACtert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cn2)CC1
InChIInChI=1S/C27H29N9O2/c1-27(2,3)38-26(37)34-11-8-21(9-12-34)35-17-20(15-30-35)23-16-29-25-32-31-24(36(25)33-23)14-18-6-7-22-19(13-18)5-4-10-28-22/h4-7,10,13,15-17,21H,8-9,11-12,14H2,1-3H3
InChIKeyYNGFALOUSKCJJX-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 57406219) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID57406219
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Nametert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cn2)CC1
InChIInChI=1S/C27H29N9O2/c1-27(2,3)38-26(37)34-11-8-21(9-12-34)35-17-20(15-30-35)23-16-29-25-32-31-24(36(25)33-23)14-18-6-7-22-19(13-18)5-4-10-28-22/h4-7,10,13,15-17,21H,8-9,11-12,14H2,1-3H3
InChIKeyYNGFALOUSKCJJX-UHFFFAOYSA-N
XLogP4.09
TPSA116.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 57406219) is tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YNGFALOUSKCJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-27(2,3)38-26(37)34-11-8-21(9-12-34)35-17-20(15-30-35)23-16-29-25-32-31-24(36(25)33-23)14-18-6-7-22-19(13-18)5-4-10-28-22/h4-7,10,13,15-17,21H,8-9,11-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 511.59 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57406219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).