(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

C18H16Cl2N2O3 — CID 59526484

IUPAC(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
SMILESCc1ccc(/C=C/C(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1
InChIInChI=1S/C18H16Cl2N2O3/c1-10-2-3-11(21-8-10)4-5-14(23)22-7-6-12-13(9-22)16(20)18(25)17(24)15(12)19/h2-5,8,24-25H,6-7,9H2,1H3/b5-4+
InChIKeyXBXKYEIMIKCEBP-SNAWJCMRSA-N
MW379.24 g/mol
LogP3.71
Rot. Bonds2

About (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

(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 (PubChem CID 59526484) has the molecular formula C18H16Cl2N2O3 and a molecular weight of 379.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59526484
Molecular FormulaC18H16Cl2N2O3
Molecular Weight379.24 g/mol
Exact Mass378.05
IUPAC Name(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
SMILESCc1ccc(/C=C/C(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1
InChIInChI=1S/C18H16Cl2N2O3/c1-10-2-3-11(21-8-10)4-5-14(23)22-7-6-12-13(9-22)16(20)18(25)17(24)15(12)19/h2-5,8,24-25H,6-7,9H2,1H3/b5-4+
InChIKeyXBXKYEIMIKCEBP-SNAWJCMRSA-N
XLogP3.71
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(/C=C/C(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1.
What is the InChIKey of (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?
The InChIKey is XBXKYEIMIKCEBP-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3/c1-10-2-3-11(21-8-10)4-5-14(23)22-7-6-12-13(9-22)16(20)18(25)17(24)15(12)19/h2-5,8,24-25H,6-7,9H2,1H3/b5-4+.
What are the key properties of (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?
(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 has a molecular weight of 379.24 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59526484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).