tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate

C22H27N3O3 — CID 142290702

IUPACtert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate
SMILESCOc1ccc2c(N3CCC(C(=O)OC(C)(C)C)C(C)C3)c(C#N)cnc2c1
InChIInChI=1S/C22H27N3O3/c1-14-13-25(9-8-17(14)21(26)28-22(2,3)4)20-15(11-23)12-24-19-10-16(27-5)6-7-18(19)20/h6-7,10,12,14,17H,8-9,13H2,1-5H3
InChIKeyJMANUIYVPYBKMI-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate

tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate (PubChem CID 142290702) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate
PubChem CID142290702
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate
SMILESCOc1ccc2c(N3CCC(C(=O)OC(C)(C)C)C(C)C3)c(C#N)cnc2c1
InChIInChI=1S/C22H27N3O3/c1-14-13-25(9-8-17(14)21(26)28-22(2,3)4)20-15(11-23)12-24-19-10-16(27-5)6-7-18(19)20/h6-7,10,12,14,17H,8-9,13H2,1-5H3
InChIKeyJMANUIYVPYBKMI-UHFFFAOYSA-N
XLogP3.92
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-methoxy-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002491
1-(3-cyano-7-methoxyquinolin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 53002509
N-(4-chlorophenyl)-1-(3-cyano-7-methoxyquinolin-4-yl)piperidine-4-carboxamide
CID 53002505
7-(cyclopropylmethoxy)-4-[3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264834
7-(cyclopropylmethoxy)-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134275671
7-(2,2-difluoroethoxy)-4-[3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 166815112
7-methoxy-4-(3-propylazetidin-1-yl)quinoline-3-carbonitrile
CID 163275126
4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile
CID 166814907
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947
6-methoxy-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002458
1-(3-cyano-7-methoxyquinolin-4-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 53113699
6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile
CID 166815037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate (CID 142290702) is tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate is COc1ccc2c(N3CCC(C(=O)OC(C)(C)C)C(C)C3)c(C#N)cnc2c1.
What is the InChIKey of tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate?
The InChIKey is JMANUIYVPYBKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14-13-25(9-8-17(14)21(26)28-22(2,3)4)20-15(11-23)12-24-19-10-16(27-5)6-7-18(19)20/h6-7,10,12,14,17H,8-9,13H2,1-5H3.
What are the key properties of tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate?
tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 142290702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).