(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone

C19H19NO3 — CID 11358771

IUPAC(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone
SMILESCOc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1)NCC2
InChIInChI=1S/C19H19NO3/c1-22-18-10-14-8-9-20-16(15(14)11-19(18)23-2)12-17(21)13-6-4-3-5-7-13/h3-7,10-12,20H,8-9H2,1-2H3/b16-12-
InChIKeyFCOPMRBNESHYJK-VBKFSLOCSA-N
MW309.37 g/mol
LogP3.07
Rot. Bonds4

About (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone

(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone (PubChem CID 11358771) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone
PubChem CID11358771
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone
SMILESCOc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1)NCC2
InChIInChI=1S/C19H19NO3/c1-22-18-10-14-8-9-20-16(15(14)11-19(18)23-2)12-17(21)13-6-4-3-5-7-13/h3-7,10-12,20H,8-9H2,1-2H3/b16-12-
InChIKeyFCOPMRBNESHYJK-VBKFSLOCSA-N
XLogP3.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Drotaverine
CID 1712095
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Methyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 3416224
8-Oxopalmatine
CID 10926678
Drotaverine Hydrochloride
CID 6437861
(1~{s})-1-[(3,4-Dimethoxyphenyl)methyl]-6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
CID 639354
Muramine
CID 288122
Methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate
CID 5034241
N-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5302342
3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 819330
(+-)-Tetrahydropapaverine
CID 5418
8-Oxopseudopalmatine
CID 392605

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone?
The IUPAC name of (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone (CID 11358771) is (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone.
What is the SMILES notation for (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone?
The canonical SMILES for (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone is COc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1)NCC2.
What is the InChIKey of (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone?
The InChIKey is FCOPMRBNESHYJK-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H19NO3/c1-22-18-10-14-8-9-20-16(15(14)11-19(18)23-2)12-17(21)13-6-4-3-5-7-13/h3-7,10-12,20H,8-9H2,1-2H3/b16-12-.
What are the key properties of (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone?
(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone has a molecular weight of 309.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenylethanone is sourced from PubChem (CID 11358771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).