(4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate

C17H19ClN2O2 — CID 59825557

IUPAC(4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate
SMILESCC1CC(C)CN(C(=O)Oc2ncc3ccccc3c2Cl)C1
InChIInChI=1S/C17H19ClN2O2/c1-11-7-12(2)10-20(9-11)17(21)22-16-15(18)14-6-4-3-5-13(14)8-19-16/h3-6,8,11-12H,7,9-10H2,1-2H3
InChIKeyOFPROZGOFRIQHI-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.36
Rot. Bonds1

About (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate

(4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate (PubChem CID 59825557) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate
PubChem CID59825557
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name(4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate
SMILESCC1CC(C)CN(C(=O)Oc2ncc3ccccc3c2Cl)C1
InChIInChI=1S/C17H19ClN2O2/c1-11-7-12(2)10-20(9-11)17(21)22-16-15(18)14-6-4-3-5-13(14)8-19-16/h3-6,8,11-12H,7,9-10H2,1-2H3
InChIKeyOFPROZGOFRIQHI-UHFFFAOYSA-N
XLogP4.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chlorophenyl methyl(3-(pyridin-4-yl)benzyl)carbamate
CID 46829230
4-Chloro-1-methoxyisoquinoline
CID 12246405
Tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate
CID 70991861
(1-chloro-4-phenylisoquinolin-3-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
CID 88365340
[1-chloro-4-(4-fluorophenyl)isoquinolin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
CID 88365393
4-Chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline
CID 147941878
Benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
CID 164734672
[5-(4-Fluorophenyl)-3-methyl-2-pyridinyl] piperidine-1-carboxylate
CID 164793538
benzyl (3S)-3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
CID 169759067
4-Chloro-6-fluoro-1-methoxyisoquinoline
CID 84678716
4-Chloro-5-fluoro-1-methoxyisoquinoline
CID 84678717
4-Chloro-7-fluoro-1-methoxyisoquinoline
CID 84678718

Frequently Asked Questions

What is the IUPAC name of (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate?
The IUPAC name of (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate (CID 59825557) is (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate?
The canonical SMILES for (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate is CC1CC(C)CN(C(=O)Oc2ncc3ccccc3c2Cl)C1.
What is the InChIKey of (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate?
The InChIKey is OFPROZGOFRIQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-11-7-12(2)10-20(9-11)17(21)22-16-15(18)14-6-4-3-5-13(14)8-19-16/h3-6,8,11-12H,7,9-10H2,1-2H3.
What are the key properties of (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate?
(4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate has a molecular weight of 318.80 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloroisoquinolin-3-yl) 3,5-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 59825557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).