tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate

C21H27N5O3 — CID 90832925

IUPACtert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCc2nc3ccc(C#N)cc3[nH]c2=O)CC1
InChIInChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)23-15-6-9-26(10-7-15)11-8-17-19(27)25-18-12-14(13-22)4-5-16(18)24-17/h4-5,12,15H,6-11H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyMHCJEQKTWRSPHH-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 90832925) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate
PubChem CID90832925
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCc2nc3ccc(C#N)cc3[nH]c2=O)CC1
InChIInChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)23-15-6-9-26(10-7-15)11-8-17-19(27)25-18-12-14(13-22)4-5-16(18)24-17/h4-5,12,15H,6-11H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyMHCJEQKTWRSPHH-UHFFFAOYSA-N
XLogP2.33
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl N-[1-[2-(7-cyano-2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate
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tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
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tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate
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tert-butyl N-[2-[4-[[6-cyano-1-(2-phenylethyl)indole-2-carbonyl]amino]piperidin-1-yl]ethyl]carbamate
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tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
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tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate
CID 90229022

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate (CID 90832925) is tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCc2nc3ccc(C#N)cc3[nH]c2=O)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate?
The InChIKey is MHCJEQKTWRSPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)23-15-6-9-26(10-7-15)11-8-17-19(27)25-18-12-14(13-22)4-5-16(18)24-17/h4-5,12,15H,6-11H2,1-3H3,(H,23,28)(H,25,27).
What are the key properties of tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 90832925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).