1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile

C21H26N2O — CID 90895768

IUPAC1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile
SMILESCc1cc2c(cc1C#N)C(CC(=O)C1CCCCC1)=NC(C)(C)C2
InChIInChI=1S/C21H26N2O/c1-14-9-16-12-21(2,3)23-19(18(16)10-17(14)13-22)11-20(24)15-7-5-4-6-8-15/h9-10,15H,4-8,11-12H2,1-3H3
InChIKeyGASWZOOOGOHVTP-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.53
Rot. Bonds3

About 1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile

1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile (PubChem CID 90895768) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile
PubChem CID90895768
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile
SMILESCc1cc2c(cc1C#N)C(CC(=O)C1CCCCC1)=NC(C)(C)C2
InChIInChI=1S/C21H26N2O/c1-14-9-16-12-21(2,3)23-19(18(16)10-17(14)13-22)11-20(24)15-7-5-4-6-8-15/h9-10,15H,4-8,11-12H2,1-3H3
InChIKeyGASWZOOOGOHVTP-UHFFFAOYSA-N
XLogP4.53
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile?
The IUPAC name of 1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile (CID 90895768) is 1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile?
The canonical SMILES for 1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile is Cc1cc2c(cc1C#N)C(CC(=O)C1CCCCC1)=NC(C)(C)C2.
What is the InChIKey of 1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile?
The InChIKey is GASWZOOOGOHVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-14-9-16-12-21(2,3)23-19(18(16)10-17(14)13-22)11-20(24)15-7-5-4-6-8-15/h9-10,15H,4-8,11-12H2,1-3H3.
What are the key properties of 1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile?
1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile has a molecular weight of 322.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 90895768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).