4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline

C20H28N2 — CID 170588954

IUPAC4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline
SMILESCC(C)c1ncc(CN2CCCC(C)(C)C2)c2ccccc12
InChIInChI=1S/C20H28N2/c1-15(2)19-18-9-6-5-8-17(18)16(12-21-19)13-22-11-7-10-20(3,4)14-22/h5-6,8-9,12,15H,7,10-11,13-14H2,1-4H3
InChIKeyXTMBBXHJHPTEPS-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.98
Rot. Bonds3

About 4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline

4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline (PubChem CID 170588954) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline.

Molecular Properties

Compound Name4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline
PubChem CID170588954
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline
SMILESCC(C)c1ncc(CN2CCCC(C)(C)C2)c2ccccc12
InChIInChI=1S/C20H28N2/c1-15(2)19-18-9-6-5-8-17(18)16(12-21-19)13-22-11-7-10-20(3,4)14-22/h5-6,8-9,12,15H,7,10-11,13-14H2,1-4H3
InChIKeyXTMBBXHJHPTEPS-UHFFFAOYSA-N
XLogP4.98
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-azaspiro[2.5]octan-5-ylmethyl)-1-ethylisoquinoline
CID 170587790
1-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-3,3-dimethylpiperidine
CID 170588217
2-[2-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]-N-methylethanamine
CID 115464149
[2-[(3,3-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]methanamine
CID 114199075
N-[[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107556953
2-[4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]propan-1-amine
CID 105347823
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
CID 113249561
1-(1-benzofuran-2-ylmethyl)-3,3-dimethylpiperidine;hydrochloride
CID 57395907
[4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperidin-1-yl]-(4-propylnaphthalen-1-yl)methanone
CID 68533391
3-methyl-1-(pyridin-2-ylmethyl)piperidin-3-ol
CID 115873664
(2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170589046
2-[2-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 115465549

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline?
The IUPAC name of 4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline (CID 170588954) is 4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline.
What is the SMILES notation for 4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline?
The canonical SMILES for 4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline is CC(C)c1ncc(CN2CCCC(C)(C)C2)c2ccccc12.
What is the InChIKey of 4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline?
The InChIKey is XTMBBXHJHPTEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-15(2)19-18-9-6-5-8-17(18)16(12-21-19)13-22-11-7-10-20(3,4)14-22/h5-6,8-9,12,15H,7,10-11,13-14H2,1-4H3.
What are the key properties of 4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline?
4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline has a molecular weight of 296.46 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylpiperidin-1-yl)methyl]-1-propan-2-ylisoquinoline is sourced from PubChem (CID 170588954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).