(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

C20H20Cl2N2O4 — CID 59526501

IUPAC(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
SMILESCOc1ccc(/C=C/C(=O)N2CCc3c(Cl)c(OC)c(OC)c(Cl)c3C2)cn1
InChIInChI=1S/C20H20Cl2N2O4/c1-26-15-6-4-12(10-23-15)5-7-16(25)24-9-8-13-14(11-24)18(22)20(28-3)19(27-2)17(13)21/h4-7,10H,8-9,11H2,1-3H3/b7-5+
InChIKeyPEGHAFBSAFSPHV-FNORWQNLSA-N
MW423.30 g/mol
LogP4.01
Rot. Bonds5

About (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

(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 (PubChem CID 59526501) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59526501
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name(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
SMILESCOc1ccc(/C=C/C(=O)N2CCc3c(Cl)c(OC)c(OC)c(Cl)c3C2)cn1
InChIInChI=1S/C20H20Cl2N2O4/c1-26-15-6-4-12(10-23-15)5-7-16(25)24-9-8-13-14(11-24)18(22)20(28-3)19(27-2)17(13)21/h4-7,10H,8-9,11H2,1-3H3/b7-5+
InChIKeyPEGHAFBSAFSPHV-FNORWQNLSA-N
XLogP4.01
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(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-(5-fluoro-2-pyridinyl)prop-2-en-1-one
CID 59526486
(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)but-2-en-1-one
CID 59526483
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-pyridinyl)prop-2-en-1-one
CID 59526484
(E)-4-(6-methoxy-3-pyridinyl)but-3-en-2-one
CID 90890451
(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 170156184
(Z)-3-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 55267756
(E)-1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 108750187
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
CID 41268534
(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90621021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=C/C(=O)N2CCc3c(Cl)c(OC)c(OC)c(Cl)c3C2)cn1.
What is the InChIKey of (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?
The InChIKey is PEGHAFBSAFSPHV-FNORWQNLSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c1-26-15-6-4-12(10-23-15)5-7-16(25)24-9-8-13-14(11-24)18(22)20(28-3)19(27-2)17(13)21/h4-7,10H,8-9,11H2,1-3H3/b7-5+.
What are the key properties of (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?
(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 has a molecular weight of 423.30 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59526501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).