tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate

C26H31N5O2 — CID 58547533

IUPACtert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)30-14-10-19(11-15-30)23-24(28-13-12-27-23)20-16-31(17-20)22-9-8-18-6-4-5-7-21(18)29-22/h4-9,12-13,19-20H,10-11,14-17H2,1-3H3
InChIKeyHETPBSJDESNAHH-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 58547533) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID58547533
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Nametert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)30-14-10-19(11-15-30)23-24(28-13-12-27-23)20-16-31(17-20)22-9-8-18-6-4-5-7-21(18)29-22/h4-9,12-13,19-20H,10-11,14-17H2,1-3H3
InChIKeyHETPBSJDESNAHH-UHFFFAOYSA-N
XLogP4.74
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634
2-[3-[3-(3-azabicyclo[3.2.2]nonan-3-yl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 58546852
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]azetidin-3-yl] N-tert-butylcarbamate
CID 174701613
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl N-(1-quinolin-2-ylazetidin-3-yl)carbamate
CID 58547859
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097
tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 55407431
ethyl-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 123220398
tert-butyl 4-(2-quinolin-4-yl-1,3-thiazol-4-yl)piperidine-1-carboxylate
CID 167762752
2-[3-[3-(6-methoxy-3-pyridinyl)pyrazin-2-yl]azetidin-1-yl]quinoline;2,2,2-trifluoroacetic acid
CID 67468043
tert-butyl 4-[3-(2-hydroxyethylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 138487958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate (CID 58547533) is tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is HETPBSJDESNAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)30-14-10-19(11-15-30)23-24(28-13-12-27-23)20-16-31(17-20)22-9-8-18-6-4-5-7-21(18)29-22/h4-9,12-13,19-20H,10-11,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58547533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).