(1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane

C20H31NO — CID 142111985

IUPAC(1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane
SMILESCCC.CCC(C)C(=O)/C=C1\NC(C)(C)Cc2ccccc21
InChIInChI=1S/C17H23NO.C3H8/c1-5-12(2)16(19)10-15-14-9-7-6-8-13(14)11-17(3,4)18-15;1-3-2/h6-10,12,18H,5,11H2,1-4H3;3H2,1-2H3/b15-10-;
InChIKeyURPIMJPPLOFQMP-AZJSCORLSA-N
MW301.47 g/mol
LogP4.98
Rot. Bonds3

About (1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane

(1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane (PubChem CID 142111985) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane.

Molecular Properties

Compound Name(1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane
PubChem CID142111985
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane
SMILESCCC.CCC(C)C(=O)/C=C1\NC(C)(C)Cc2ccccc21
InChIInChI=1S/C17H23NO.C3H8/c1-5-12(2)16(19)10-15-14-9-7-6-8-13(14)11-17(3,4)18-15;1-3-2/h6-10,12,18H,5,11H2,1-4H3;3H2,1-2H3/b15-10-;
InChIKeyURPIMJPPLOFQMP-AZJSCORLSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane?
The IUPAC name of (1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane (CID 142111985) is (1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane.
What is the SMILES notation for (1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane?
The canonical SMILES for (1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane is CCC.CCC(C)C(=O)/C=C1\NC(C)(C)Cc2ccccc21.
What is the InChIKey of (1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane?
The InChIKey is URPIMJPPLOFQMP-AZJSCORLSA-N. The full InChI is InChI=1S/C17H23NO.C3H8/c1-5-12(2)16(19)10-15-14-9-7-6-8-13(14)11-17(3,4)18-15;1-3-2/h6-10,12,18H,5,11H2,1-4H3;3H2,1-2H3/b15-10-;.
What are the key properties of (1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane?
(1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane has a molecular weight of 301.47 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-methylpentan-2-one;propane is sourced from PubChem (CID 142111985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).