tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate

C20H26N4O3 — CID 129241241

IUPACtert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(C=O)c3nccnc23)C1
InChIInChI=1S/C20H26N4O3/c1-13-9-15(23-19(26)27-20(2,3)4)11-24(10-13)16-6-5-14(12-25)17-18(16)22-8-7-21-17/h5-8,12-13,15H,9-11H2,1-4H3,(H,23,26)/t13-,15+/m0/s1
InChIKeyFLWBLVGSFDRMIU-DZGCQCFKSA-N
MW370.45 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate (PubChem CID 129241241) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
PubChem CID129241241
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nametert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(C=O)c3nccnc23)C1
InChIInChI=1S/C20H26N4O3/c1-13-9-15(23-19(26)27-20(2,3)4)11-24(10-13)16-6-5-14(12-25)17-18(16)22-8-7-21-17/h5-8,12-13,15H,9-11H2,1-4H3,(H,23,26)/t13-,15+/m0/s1
InChIKeyFLWBLVGSFDRMIU-DZGCQCFKSA-N
XLogP3.18
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(8-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129276893
tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]carbamate
CID 129240611
tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 145336533
tert-butyl N-[1-(5-methoxypyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146316866
tert-butyl N-[(3R,5S)-1-(5-cyanopyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329316
tert-butyl N-[(3R,5S)-1-(8-methoxy-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329112
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
CID 112544579
tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate
CID 146316816
tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 144796887
tert-butyl N-(5-methyl-1-thiophen-3-ylpiperidin-3-yl)carbamate
CID 112544558
tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 131734135

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate (CID 129241241) is tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate is C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(C=O)c3nccnc23)C1.
What is the InChIKey of tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate?
The InChIKey is FLWBLVGSFDRMIU-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13-9-15(23-19(26)27-20(2,3)4)11-24(10-13)16-6-5-14(12-25)17-18(16)22-8-7-21-17/h5-8,12-13,15H,9-11H2,1-4H3,(H,23,26)/t13-,15+/m0/s1.
What are the key properties of tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate has a molecular weight of 370.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 129241241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).