2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

C24H22N2O — CID 69214594

IUPAC2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCC1(C)Cc2ccc(-c3cccnc3)cc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C24H22N2O/c1-24(2)15-19-11-10-18(20-9-6-12-25-16-20)13-21(19)22(26-24)14-23(27)17-7-4-3-5-8-17/h3-14,16,26H,15H2,1-2H3
InChIKeyOBZALVSYPNYJHX-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.90
Rot. Bonds3

About 2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (PubChem CID 69214594) has the molecular formula C24H22N2O and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
PubChem CID69214594
Molecular FormulaC24H22N2O
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC Name2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCC1(C)Cc2ccc(-c3cccnc3)cc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C24H22N2O/c1-24(2)15-19-11-10-18(20-9-6-12-25-16-20)13-21(19)22(26-24)14-23(27)17-7-4-3-5-8-17/h3-14,16,26H,15H2,1-2H3
InChIKeyOBZALVSYPNYJHX-UHFFFAOYSA-N
XLogP4.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The IUPAC name of 2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (CID 69214594) is 2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.
What is the SMILES notation for 2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The canonical SMILES for 2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is CC1(C)Cc2ccc(-c3cccnc3)cc2C(=CC(=O)c2ccccc2)N1.
What is the InChIKey of 2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The InChIKey is OBZALVSYPNYJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O/c1-24(2)15-19-11-10-18(20-9-6-12-25-16-20)13-21(19)22(26-24)14-23(27)17-7-4-3-5-8-17/h3-14,16,26H,15H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone has a molecular weight of 354.45 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is sourced from PubChem (CID 69214594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).