(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone

C20H27N5O — CID 56722676

IUPAC(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone
SMILESCC1(C)Cc2ccccc2CN1C(=O)c1cn(CC2CCCNC2)nn1
InChIInChI=1S/C20H27N5O/c1-20(2)10-16-7-3-4-8-17(16)13-25(20)19(26)18-14-24(23-22-18)12-15-6-5-9-21-11-15/h3-4,7-8,14-15,21H,5-6,9-13H2,1-2H3
InChIKeyDKOQJXSQBVPSFH-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.25
Rot. Bonds3

About (3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone

(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone (PubChem CID 56722676) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone
PubChem CID56722676
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone
SMILESCC1(C)Cc2ccccc2CN1C(=O)c1cn(CC2CCCNC2)nn1
InChIInChI=1S/C20H27N5O/c1-20(2)10-16-7-3-4-8-17(16)13-25(20)19(26)18-14-24(23-22-18)12-15-6-5-9-21-11-15/h3-4,7-8,14-15,21H,5-6,9-13H2,1-2H3
InChIKeyDKOQJXSQBVPSFH-UHFFFAOYSA-N
XLogP2.25
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone?
The IUPAC name of (3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone (CID 56722676) is (3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone.
What is the SMILES notation for (3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone?
The canonical SMILES for (3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone is CC1(C)Cc2ccccc2CN1C(=O)c1cn(CC2CCCNC2)nn1.
What is the InChIKey of (3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone?
The InChIKey is DKOQJXSQBVPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-20(2)10-16-7-3-4-8-17(16)13-25(20)19(26)18-14-24(23-22-18)12-15-6-5-9-21-11-15/h3-4,7-8,14-15,21H,5-6,9-13H2,1-2H3.
What are the key properties of (3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone?
(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-[1-(piperidin-3-ylmethyl)triazol-4-yl]methanone is sourced from PubChem (CID 56722676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).