2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one

C17H23NO — CID 55094446

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C17H23NO/c1-13-6-7-17(19)16(10-13)12-18-9-8-14-4-2-3-5-15(14)11-18/h2-5,13,16H,6-12H2,1H3
InChIKeyUWODVNXGCSPYCH-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.05
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one (PubChem CID 55094446) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one
PubChem CID55094446
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C17H23NO/c1-13-6-7-17(19)16(10-13)12-18-9-8-14-4-2-3-5-15(14)11-18/h2-5,13,16H,6-12H2,1H3
InChIKeyUWODVNXGCSPYCH-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one (CID 55094446) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one is CC1CCC(=O)C(CN2CCc3ccccc3C2)C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one?
The InChIKey is UWODVNXGCSPYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-13-6-7-17(19)16(10-13)12-18-9-8-14-4-2-3-5-15(14)11-18/h2-5,13,16H,6-12H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one has a molecular weight of 257.38 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one is sourced from PubChem (CID 55094446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).