2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone

C22H26ClNO — CID 91130489

IUPAC2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone
SMILESCC1(C)Cc2cc(Cl)ccc2C(CC(=O)C23CC4CC(CC2C4)C3)=N1
InChIInChI=1S/C22H26ClNO/c1-21(2)12-15-8-17(23)3-4-18(15)19(24-21)9-20(25)22-10-13-5-14(11-22)7-16(22)6-13/h3-4,8,13-14,16H,5-7,9-12H2,1-2H3
InChIKeyAZGHYWYHOZFJRL-UHFFFAOYSA-N
MW355.91 g/mol
LogP5.25
Rot. Bonds3

About 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone

2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone (PubChem CID 91130489) has the molecular formula C22H26ClNO and a molecular weight of 355.91 g/mol. Its IUPAC name is 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone.

Molecular Properties

Compound Name2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone
PubChem CID91130489
Molecular FormulaC22H26ClNO
Molecular Weight355.91 g/mol
Exact Mass355.17
IUPAC Name2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone
SMILESCC1(C)Cc2cc(Cl)ccc2C(CC(=O)C23CC4CC(CC2C4)C3)=N1
InChIInChI=1S/C22H26ClNO/c1-21(2)12-15-8-17(23)3-4-18(15)19(24-21)9-20(25)22-10-13-5-14(11-22)7-16(22)6-13/h3-4,8,13-14,16H,5-7,9-12H2,1-2H3
InChIKeyAZGHYWYHOZFJRL-UHFFFAOYSA-N
XLogP5.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.91
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone?
The IUPAC name of 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone (CID 91130489) is 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone.
What is the SMILES notation for 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone?
The canonical SMILES for 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone is CC1(C)Cc2cc(Cl)ccc2C(CC(=O)C23CC4CC(CC2C4)C3)=N1.
What is the InChIKey of 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone?
The InChIKey is AZGHYWYHOZFJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO/c1-21(2)12-15-8-17(23)3-4-18(15)19(24-21)9-20(25)22-10-13-5-14(11-22)7-16(22)6-13/h3-4,8,13-14,16H,5-7,9-12H2,1-2H3.
What are the key properties of 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone?
2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone has a molecular weight of 355.91 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-tricyclo[3.3.1.03,7]nonanyl)ethanone is sourced from PubChem (CID 91130489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).