2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone

C17H14N2O3 — CID 71963957

IUPAC2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone
SMILESO=C(C=C1NCCc2cc3c(cc21)OCO3)c1ccccn1
InChIInChI=1S/C17H14N2O3/c20-15(13-3-1-2-5-18-13)9-14-12-8-17-16(21-10-22-17)7-11(12)4-6-19-14/h1-3,5,7-9,19H,4,6,10H2
InChIKeyONGPLFBEUZCMKN-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.18
Rot. Bonds2

About 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone

2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone (PubChem CID 71963957) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone
PubChem CID71963957
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone
SMILESO=C(C=C1NCCc2cc3c(cc21)OCO3)c1ccccn1
InChIInChI=1S/C17H14N2O3/c20-15(13-3-1-2-5-18-13)9-14-12-8-17-16(21-10-22-17)7-11(12)4-6-19-14/h1-3,5,7-9,19H,4,6,10H2
InChIKeyONGPLFBEUZCMKN-UHFFFAOYSA-N
XLogP2.18
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone with MolForge

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Related Compounds

1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone
CID 71963942
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
(3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one
CID 98139416
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 4965723
N-(6-amino-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 43548362
13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one
CID 12861075
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde
CID 162949981
5,7-dioxa-15-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 15507696
pyridin-2-yl 1,3-benzodioxole-5-carboxylate
CID 35207859
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
CID 4903331
1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 71963937

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone?
The IUPAC name of 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone (CID 71963957) is 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone.
What is the SMILES notation for 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone?
The canonical SMILES for 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone is O=C(C=C1NCCc2cc3c(cc21)OCO3)c1ccccn1.
What is the InChIKey of 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone?
The InChIKey is ONGPLFBEUZCMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-15(13-3-1-2-5-18-13)9-14-12-8-17-16(21-10-22-17)7-11(12)4-6-19-14/h1-3,5,7-9,19H,4,6,10H2.
What are the key properties of 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone?
2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone has a molecular weight of 294.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone is sourced from PubChem (CID 71963957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).