3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

C18H28N2 — CID 114593838

IUPAC3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC1CC(C)C(C)N(CC2Cc3ccccc3CN2)C1
InChIInChI=1S/C18H28N2/c1-13-8-14(2)15(3)20(11-13)12-18-9-16-6-4-5-7-17(16)10-19-18/h4-7,13-15,18-19H,8-12H2,1-3H3
InChIKeyAFFPQBFJIGMKDV-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.07
Rot. Bonds2

About 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 114593838) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID114593838
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC1CC(C)C(C)N(CC2Cc3ccccc3CN2)C1
InChIInChI=1S/C18H28N2/c1-13-8-14(2)15(3)20(11-13)12-18-9-16-6-4-5-7-17(16)10-19-18/h4-7,13-15,18-19H,8-12H2,1-3H3
InChIKeyAFFPQBFJIGMKDV-UHFFFAOYSA-N
XLogP3.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 114593838) is 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is CC1CC(C)C(C)N(CC2Cc3ccccc3CN2)C1.
What is the InChIKey of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is AFFPQBFJIGMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-13-8-14(2)15(3)20(11-13)12-18-9-16-6-4-5-7-17(16)10-19-18/h4-7,13-15,18-19H,8-12H2,1-3H3.
What are the key properties of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 272.44 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 114593838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).