1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde

C21H27NO2 — CID 72628989

IUPAC1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
SMILESCc1cc2c(cc1C=O)C(=CC(=O)C1CCCCC1)NC(C)(C)C2
InChIInChI=1S/C21H27NO2/c1-14-9-16-12-21(2,3)22-19(18(16)10-17(14)13-23)11-20(24)15-7-5-4-6-8-15/h9-11,13,15,22H,4-8,12H2,1-3H3
InChIKeyUYNGISHSIXXKKT-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.22
Rot. Bonds3

About 1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde

1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde (PubChem CID 72628989) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
PubChem CID72628989
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
SMILESCc1cc2c(cc1C=O)C(=CC(=O)C1CCCCC1)NC(C)(C)C2
InChIInChI=1S/C21H27NO2/c1-14-9-16-12-21(2,3)22-19(18(16)10-17(14)13-23)11-20(24)15-7-5-4-6-8-15/h9-11,13,15,22H,4-8,12H2,1-3H3
InChIKeyUYNGISHSIXXKKT-UHFFFAOYSA-N
XLogP4.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde?
The IUPAC name of 1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde (CID 72628989) is 1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde.
What is the SMILES notation for 1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde?
The canonical SMILES for 1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde is Cc1cc2c(cc1C=O)C(=CC(=O)C1CCCCC1)NC(C)(C)C2.
What is the InChIKey of 1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde?
The InChIKey is UYNGISHSIXXKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-14-9-16-12-21(2,3)22-19(18(16)10-17(14)13-23)11-20(24)15-7-5-4-6-8-15/h9-11,13,15,22H,4-8,12H2,1-3H3.
What are the key properties of 1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde?
1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde has a molecular weight of 325.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde is sourced from PubChem (CID 72628989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).