(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C23H21N3O3 — CID 121198344

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESCn1cc(C2CN(C(=O)/C=C/c3ccc4c(c3)OCO4)Cc3ccccc32)cn1
InChIInChI=1S/C23H21N3O3/c1-25-12-18(11-24-25)20-14-26(13-17-4-2-3-5-19(17)20)23(27)9-7-16-6-8-21-22(10-16)29-15-28-21/h2-12,20H,13-15H2,1H3/b9-7+
InChIKeyJRMOIAJAVAJPPQ-VQHVLOKHSA-N
MW387.44 g/mol
LogP3.34
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 121198344) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID121198344
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESCn1cc(C2CN(C(=O)/C=C/c3ccc4c(c3)OCO4)Cc3ccccc32)cn1
InChIInChI=1S/C23H21N3O3/c1-25-12-18(11-24-25)20-14-26(13-17-4-2-3-5-19(17)20)23(27)9-7-16-6-8-21-22(10-16)29-15-28-21/h2-12,20H,13-15H2,1H3/b9-7+
InChIKeyJRMOIAJAVAJPPQ-VQHVLOKHSA-N
XLogP3.34
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.34
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

3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
CID 121198460
2-methyl-6-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridazin-3-one
CID 119105754
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
CID 121198360
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
CID 121198510
(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198416
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 121198515
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121198342
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone
CID 121198418
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121198340
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 71797859
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 121198344) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is Cn1cc(C2CN(C(=O)/C=C/c3ccc4c(c3)OCO4)Cc3ccccc32)cn1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is JRMOIAJAVAJPPQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-25-12-18(11-24-25)20-14-26(13-17-4-2-3-5-19(17)20)23(27)9-7-16-6-8-21-22(10-16)29-15-28-21/h2-12,20H,13-15H2,1H3/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 387.44 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 121198344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).