methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate

C21H27N3O2 — CID 22581206

IUPACmethyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(N3CCCCC3)CC2)c2ccccc12
InChIInChI=1S/C21H27N3O2/c1-26-21(25)19-15-22-20(18-8-4-3-7-17(18)19)24-13-9-16(10-14-24)23-11-5-2-6-12-23/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
InChIKeyDEDMLEHHVXXITM-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.48
Rot. Bonds3

About methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate

methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate (PubChem CID 22581206) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate
PubChem CID22581206
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Namemethyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(N3CCCCC3)CC2)c2ccccc12
InChIInChI=1S/C21H27N3O2/c1-26-21(25)19-15-22-20(18-8-4-3-7-17(18)19)24-13-9-16(10-14-24)23-11-5-2-6-12-23/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
InChIKeyDEDMLEHHVXXITM-UHFFFAOYSA-N
XLogP3.48
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate
CID 22330783
N-[(4-methoxyphenyl)methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360383
N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360419
1-piperidin-1-yl-N-(4-propan-2-ylphenyl)isoquinoline-4-carboxamide
CID 46360377
5-[(2-fluorobenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 83290164
1-(4-piperidin-1-ylpiperidin-1-yl)phthalazine
CID 155230081
(4-methylpiperazin-1-yl)-(1-pyrrolidin-1-ylisoquinolin-4-yl)methanone
CID 46360427
1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477
N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360413
methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate
CID 126476831
ethane;2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine
CID 143719277

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate (CID 22581206) is methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate is COC(=O)c1cnc(N2CCC(N3CCCCC3)CC2)c2ccccc12.
What is the InChIKey of methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate?
The InChIKey is DEDMLEHHVXXITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-21(25)19-15-22-20(18-8-4-3-7-17(18)19)24-13-9-16(10-14-24)23-11-5-2-6-12-23/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3.
What are the key properties of methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate?
methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate is sourced from PubChem (CID 22581206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).