1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one

C23H20Cl2N2O3 — CID 68508197

IUPAC1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one
SMILESCOc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)C=Cc1cnc3ccccc3c1)CC2
InChIInChI=1S/C23H20Cl2N2O3/c1-29-22-20(24)16-9-10-27(13-17(16)21(25)23(22)30-2)19(28)8-7-14-11-15-5-3-4-6-18(15)26-12-14/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyKVWTWXPYDHHBML-UHFFFAOYSA-N
MW443.33 g/mol
LogP5.16
Rot. Bonds4

About 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one

1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one (PubChem CID 68508197) has the molecular formula C23H20Cl2N2O3 and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one
PubChem CID68508197
Molecular FormulaC23H20Cl2N2O3
Molecular Weight443.33 g/mol
Exact Mass442.09
IUPAC Name1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one
SMILESCOc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)C=Cc1cnc3ccccc3c1)CC2
InChIInChI=1S/C23H20Cl2N2O3/c1-29-22-20(24)16-9-10-27(13-17(16)21(25)23(22)30-2)19(28)8-7-14-11-15-5-3-4-6-18(15)26-12-14/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyKVWTWXPYDHHBML-UHFFFAOYSA-N
XLogP5.16
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one?
The IUPAC name of 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one (CID 68508197) is 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one?
The canonical SMILES for 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one is COc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)C=Cc1cnc3ccccc3c1)CC2.
What is the InChIKey of 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one?
The InChIKey is KVWTWXPYDHHBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3/c1-29-22-20(24)16-9-10-27(13-17(16)21(25)23(22)30-2)19(28)8-7-14-11-15-5-3-4-6-18(15)26-12-14/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one?
1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one has a molecular weight of 443.33 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one is sourced from PubChem (CID 68508197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).