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

C18H16Cl2N2O3 — CID 6532857

IUPAC(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
SMILESCOc1cc2c(cc1OC)/C(=C/C(=O)c1cc(Cl)nc(Cl)c1)NCC2
InChIInChI=1S/C18H16Cl2N2O3/c1-24-15-5-10-3-4-21-13(12(10)8-16(15)25-2)9-14(23)11-6-17(19)22-18(20)7-11/h5-9,21H,3-4H2,1-2H3/b13-9-
InChIKeySALUPVYKQVEAGQ-LCYFTJDESA-N
MW379.24 g/mol
LogP3.78
Rot. Bonds4

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

(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone (PubChem CID 6532857) has the molecular formula C18H16Cl2N2O3 and a molecular weight of 379.24 g/mol. Its IUPAC name is (2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
PubChem CID6532857
Molecular FormulaC18H16Cl2N2O3
Molecular Weight379.24 g/mol
Exact Mass378.05
IUPAC Name(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
SMILESCOc1cc2c(cc1OC)/C(=C/C(=O)c1cc(Cl)nc(Cl)c1)NCC2
InChIInChI=1S/C18H16Cl2N2O3/c1-24-15-5-10-3-4-21-13(12(10)8-16(15)25-2)9-14(23)11-6-17(19)22-18(20)7-11/h5-9,21H,3-4H2,1-2H3/b13-9-
InChIKeySALUPVYKQVEAGQ-LCYFTJDESA-N
XLogP3.78
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
The IUPAC name of (2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone (CID 6532857) is (2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
The canonical SMILES for (2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone is COc1cc2c(cc1OC)/C(=C/C(=O)c1cc(Cl)nc(Cl)c1)NCC2.
What is the InChIKey of (2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
The InChIKey is SALUPVYKQVEAGQ-LCYFTJDESA-N. The full InChI is InChI=1S/C18H16Cl2N2O3/c1-24-15-5-10-3-4-21-13(12(10)8-16(15)25-2)9-14(23)11-6-17(19)22-18(20)7-11/h5-9,21H,3-4H2,1-2H3/b13-9-.
What are the key properties of (2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone has a molecular weight of 379.24 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 6532857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).