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

C21H21Cl2NO4 — CID 59526492

IUPAC(Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C\C(=O)N1CCc2c(Cl)c(OC)c(OC)c(Cl)c2C1
InChIInChI=1S/C21H21Cl2NO4/c1-26-16-7-5-4-6-13(16)8-9-17(25)24-11-10-14-15(12-24)19(23)21(28-3)20(27-2)18(14)22/h4-9H,10-12H2,1-3H3/b9-8-
InChIKeyYRTLDLZUNDSMTQ-HJWRWDBZSA-N
MW422.31 g/mol
LogP4.62
Rot. Bonds5

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

(Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 59526492) has the molecular formula C21H21Cl2NO4 and a molecular weight of 422.31 g/mol. Its IUPAC name is (Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID59526492
Molecular FormulaC21H21Cl2NO4
Molecular Weight422.31 g/mol
Exact Mass421.08
IUPAC Name(Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C\C(=O)N1CCc2c(Cl)c(OC)c(OC)c(Cl)c2C1
InChIInChI=1S/C21H21Cl2NO4/c1-26-16-7-5-4-6-13(16)8-9-17(25)24-11-10-14-15(12-24)19(23)21(28-3)20(27-2)18(14)22/h4-9H,10-12H2,1-3H3/b9-8-
InChIKeyYRTLDLZUNDSMTQ-HJWRWDBZSA-N
XLogP4.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.62
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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Related Compounds

3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(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-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 68516173
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one
CID 68508197
(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
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111354
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
(E)-3-[2-(difluoromethoxy)phenyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 46428291
(E)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylprop-2-en-1-one
CID 154860830

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (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) is (Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C\C(=O)N1CCc2c(Cl)c(OC)c(OC)c(Cl)c2C1.
What is the InChIKey of (Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YRTLDLZUNDSMTQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C21H21Cl2NO4/c1-26-16-7-5-4-6-13(16)8-9-17(25)24-11-10-14-15(12-24)19(23)21(28-3)20(27-2)18(14)22/h4-9H,10-12H2,1-3H3/b9-8-.
What are the key properties of (Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
(Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 422.31 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 59526492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).