2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone

C25H29NO — CID 90991418

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)C2(c3ccccc3)CCCCC2)=N1
InChIInChI=1S/C25H29NO/c1-24(2)18-19-11-7-8-14-21(19)22(26-24)17-23(27)25(15-9-4-10-16-25)20-12-5-3-6-13-20/h3,5-8,11-14H,4,9-10,15-18H2,1-2H3
InChIKeyWCKJTCHLRRMZFR-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.67
Rot. Bonds4

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone (PubChem CID 90991418) has the molecular formula C25H29NO and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone
PubChem CID90991418
Molecular FormulaC25H29NO
Molecular Weight359.51 g/mol
Exact Mass359.22
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)C2(c3ccccc3)CCCCC2)=N1
InChIInChI=1S/C25H29NO/c1-24(2)18-19-11-7-8-14-21(19)22(26-24)17-23(27)25(15-9-4-10-16-25)20-12-5-3-6-13-20/h3,5-8,11-14H,4,9-10,15-18H2,1-2H3
InChIKeyWCKJTCHLRRMZFR-UHFFFAOYSA-N
XLogP5.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone (CID 90991418) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone is CC1(C)Cc2ccccc2C(CC(=O)C2(c3ccccc3)CCCCC2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone?
The InChIKey is WCKJTCHLRRMZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO/c1-24(2)18-19-11-7-8-14-21(19)22(26-24)17-23(27)25(15-9-4-10-16-25)20-12-5-3-6-13-20/h3,5-8,11-14H,4,9-10,15-18H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone has a molecular weight of 359.51 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-phenylcyclohexyl)ethanone is sourced from PubChem (CID 90991418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).