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

C22H29N3O2 — CID 145336533

IUPACtert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate
SMILESC=Cc1ccc(N2CC(NC(=O)OC(C)(C)C)C[C@H](C)C2)c2cccnc12
InChIInChI=1S/C22H29N3O2/c1-6-16-9-10-19(18-8-7-11-23-20(16)18)25-13-15(2)12-17(14-25)24-21(26)27-22(3,4)5/h6-11,15,17H,1,12-14H2,2-5H3,(H,24,26)/t15-,17?/m0/s1
InChIKeyAASSKMCECJZNNE-MYJWUSKBSA-N
MW367.49 g/mol
LogP4.62
Rot. Bonds3

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

tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate (PubChem CID 145336533) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate
PubChem CID145336533
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nametert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate
SMILESC=Cc1ccc(N2CC(NC(=O)OC(C)(C)C)C[C@H](C)C2)c2cccnc12
InChIInChI=1S/C22H29N3O2/c1-6-16-9-10-19(18-8-7-11-23-20(16)18)25-13-15(2)12-17(14-25)24-21(26)27-22(3,4)5/h6-11,15,17H,1,12-14H2,2-5H3,(H,24,26)/t15-,17?/m0/s1
InChIKeyAASSKMCECJZNNE-MYJWUSKBSA-N
XLogP4.62
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129241241
tert-butyl N-[(3R,5S)-1-(8-methoxy-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329112
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
N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
CID 129240952
tert-butyl N-[1-(5-methoxypyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146316866
2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide
CID 166770237
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961
tert-butyl N-[(3R,5S)-1-(5-cyanopyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329316
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 166776913
3-amino-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 146316950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate (CID 145336533) is tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate is C=Cc1ccc(N2CC(NC(=O)OC(C)(C)C)C[C@H](C)C2)c2cccnc12.
What is the InChIKey of tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate?
The InChIKey is AASSKMCECJZNNE-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-6-16-9-10-19(18-8-7-11-23-20(16)18)25-13-15(2)12-17(14-25)24-21(26)27-22(3,4)5/h6-11,15,17H,1,12-14H2,2-5H3,(H,24,26)/t15-,17?/m0/s1.
What are the key properties of tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate has a molecular weight of 367.49 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 145336533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).