1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C14H17NO — CID 59396303

IUPAC1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(C)cc2C1C
InChIInChI=1S/C14H17NO/c1-4-14(16)15-8-7-12-6-5-10(2)9-13(12)11(15)3/h4-6,9,11H,1,7-8H2,2-3H3
InChIKeyMDRDUFXTNOUODQ-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.63
Rot. Bonds1

About 1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 59396303) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID59396303
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(C)cc2C1C
InChIInChI=1S/C14H17NO/c1-4-14(16)15-8-7-12-6-5-10(2)9-13(12)11(15)3/h4-6,9,11H,1,7-8H2,2-3H3
InChIKeyMDRDUFXTNOUODQ-UHFFFAOYSA-N
XLogP2.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 59396303) is 1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is C=CC(=O)N1CCc2ccc(C)cc2C1C.
What is the InChIKey of 1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is MDRDUFXTNOUODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-4-14(16)15-8-7-12-6-5-10(2)9-13(12)11(15)3/h4-6,9,11H,1,7-8H2,2-3H3.
What are the key properties of 1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 215.30 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 59396303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).