1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone

C16H22N2O — CID 122159359

IUPAC1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone
SMILESCC1(C)c2ccccc2CCN1CC(=O)N1CCC1
InChIInChI=1S/C16H22N2O/c1-16(2)14-7-4-3-6-13(14)8-11-18(16)12-15(19)17-9-5-10-17/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyNKRWNTAZTCQCQX-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.01
Rot. Bonds2

About 1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone

1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone (PubChem CID 122159359) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone
PubChem CID122159359
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone
SMILESCC1(C)c2ccccc2CCN1CC(=O)N1CCC1
InChIInChI=1S/C16H22N2O/c1-16(2)14-7-4-3-6-13(14)8-11-18(16)12-15(19)17-9-5-10-17/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyNKRWNTAZTCQCQX-UHFFFAOYSA-N
XLogP2.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone (CID 122159359) is 1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone is CC1(C)c2ccccc2CCN1CC(=O)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone?
The InChIKey is NKRWNTAZTCQCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2)14-7-4-3-6-13(14)8-11-18(16)12-15(19)17-9-5-10-17/h3-4,6-7H,5,8-12H2,1-2H3.
What are the key properties of 1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone?
1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone has a molecular weight of 258.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone is sourced from PubChem (CID 122159359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).