(Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

C20H25N3O3 — CID 97430309

IUPAC(Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)/C=C\c1cnn(C)c1)CC2
InChIInChI=1S/C20H25N3O3/c1-4-25-18-10-16-8-9-23(14-17(16)11-19(18)26-5-2)20(24)7-6-15-12-21-22(3)13-15/h6-7,10-13H,4-5,8-9,14H2,1-3H3/b7-6-
InChIKeyFQVBXYGCEFRDLE-SREVYHEPSA-N
MW355.44 g/mol
LogP2.82
Rot. Bonds6

About (Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

(Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 97430309) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID97430309
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)/C=C\c1cnn(C)c1)CC2
InChIInChI=1S/C20H25N3O3/c1-4-25-18-10-16-8-9-23(14-17(16)11-19(18)26-5-2)20(24)7-6-15-12-21-22(3)13-15/h6-7,10-13H,4-5,8-9,14H2,1-3H3/b7-6-
InChIKeyFQVBXYGCEFRDLE-SREVYHEPSA-N
XLogP2.82
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 97430309) is (Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is CCOc1cc2c(cc1OCC)CN(C(=O)/C=C\c1cnn(C)c1)CC2.
What is the InChIKey of (Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is FQVBXYGCEFRDLE-SREVYHEPSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-25-18-10-16-8-9-23(14-17(16)11-19(18)26-5-2)20(24)7-6-15-12-21-22(3)13-15/h6-7,10-13H,4-5,8-9,14H2,1-3H3/b7-6-.
What are the key properties of (Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 355.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 97430309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).