tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate

C28H30N8O2S — CID 89451540

IUPACtert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate
SMILESCn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(NC(=O)OC(C)(C)C)C6)cc5c4)n3c2)n1
InChIInChI=1S/C28H30N8O2S/c1-28(2,3)38-27(37)30-20-9-12-35(17-20)21-13-19-14-22(6-7-23(19)29-15-21)39-26-32-31-25-8-5-18(16-36(25)26)24-10-11-34(4)33-24/h5-8,10-11,13-16,20H,9,12,17H2,1-4H3,(H,30,37)
InChIKeyIOPULUNDDYFUIC-UHFFFAOYSA-N
MW542.67 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate (PubChem CID 89451540) has the molecular formula C28H30N8O2S and a molecular weight of 542.67 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate
PubChem CID89451540
Molecular FormulaC28H30N8O2S
Molecular Weight542.67 g/mol
Exact Mass542.22
IUPAC Nametert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate
SMILESCn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(NC(=O)OC(C)(C)C)C6)cc5c4)n3c2)n1
InChIInChI=1S/C28H30N8O2S/c1-28(2,3)38-27(37)30-20-9-12-35(17-20)21-13-19-14-22(6-7-23(19)29-15-21)39-26-32-31-25-8-5-18(16-36(25)26)24-10-11-34(4)33-24/h5-8,10-11,13-16,20H,9,12,17H2,1-4H3,(H,30,37)
InChIKeyIOPULUNDDYFUIC-UHFFFAOYSA-N
XLogP4.93
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 133293196
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-(4-amino-1-methylpyrazol-3-yl)pyrrolidin-3-yl]carbamate
CID 122613808
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate (CID 89451540) is tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate is Cn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(NC(=O)OC(C)(C)C)C6)cc5c4)n3c2)n1.
What is the InChIKey of tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is IOPULUNDDYFUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2S/c1-28(2,3)38-27(37)30-20-9-12-35(17-20)21-13-19-14-22(6-7-23(19)29-15-21)39-26-32-31-25-8-5-18(16-36(25)26)24-10-11-34(4)33-24/h5-8,10-11,13-16,20H,9,12,17H2,1-4H3,(H,30,37).
What are the key properties of tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 542.67 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 89451540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).