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

C19H18Cl2N2O3 — CID 68516173

IUPAC1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)C=Cc1cccnc1)CC2
InChIInChI=1S/C19H18Cl2N2O3/c1-25-18-16(20)13-7-9-23(11-14(13)17(21)19(18)26-2)15(24)6-5-12-4-3-8-22-10-12/h3-6,8,10H,7,9,11H2,1-2H3
InChIKeyTUSBSAWQCCNKKS-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.00
Rot. Bonds4

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

1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 68516173) has the molecular formula C19H18Cl2N2O3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID68516173
Molecular FormulaC19H18Cl2N2O3
Molecular Weight393.27 g/mol
Exact Mass392.07
IUPAC Name1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)C=Cc1cccnc1)CC2
InChIInChI=1S/C19H18Cl2N2O3/c1-25-18-16(20)13-7-9-23(11-14(13)17(21)19(18)26-2)15(24)6-5-12-4-3-8-22-10-12/h3-6,8,10H,7,9,11H2,1-2H3
InChIKeyTUSBSAWQCCNKKS-UHFFFAOYSA-N
XLogP4.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(6-methoxy-3-pyridinyl)prop-2-en-1-one
CID 59526501
1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one
CID 68508197
(Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 59526492
(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one
CID 59526486
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one
CID 59526483
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 42198262
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282

Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-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-pyridin-3-ylprop-2-en-1-one (CID 68516173) is 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-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-pyridin-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-pyridin-3-ylprop-2-en-1-one is COc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)C=Cc1cccnc1)CC2.
What is the InChIKey of 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is TUSBSAWQCCNKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3/c1-25-18-16(20)13-7-9-23(11-14(13)17(21)19(18)26-2)15(24)6-5-12-4-3-8-22-10-12/h3-6,8,10H,7,9,11H2,1-2H3.
What are the key properties of 1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one?
1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 393.27 g/mol, XLogP of 4.00, 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-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 68516173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).