(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride

C17H23ClN2O — CID 6449602

IUPAC(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCC2)N1.Cl
InChIInChI=1S/C17H22N2O.ClH/c1-17(2)12-13-7-3-4-8-14(13)15(18-17)11-16(20)19-9-5-6-10-19;/h3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3;1H/b15-11-;
InChIKeyHHORCUWPMJOPLA-PNCOJPCNSA-N
MW306.84 g/mol
LogP3.00
Rot. Bonds1

About (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride

(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride (PubChem CID 6449602) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride
PubChem CID6449602
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCC2)N1.Cl
InChIInChI=1S/C17H22N2O.ClH/c1-17(2)12-13-7-3-4-8-14(13)15(18-17)11-16(20)19-9-5-6-10-19;/h3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3;1H/b15-11-;
InChIKeyHHORCUWPMJOPLA-PNCOJPCNSA-N
XLogP3.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride (CID 6449602) is (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride is CC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCC2)N1.Cl.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride?
The InChIKey is HHORCUWPMJOPLA-PNCOJPCNSA-N. The full InChI is InChI=1S/C17H22N2O.ClH/c1-17(2)12-13-7-3-4-8-14(13)15(18-17)11-16(20)19-9-5-6-10-19;/h3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3;1H/b15-11-;.
What are the key properties of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride?
(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride has a molecular weight of 306.84 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-pyrrolidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 6449602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).