3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one

C23H21NO5 — CID 53497030

IUPAC3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one
SMILESC=CCn1c(-c2cc3c(cc2C=C)OCO3)cc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C23H21NO5/c1-5-7-24-18(16-11-22-21(28-13-29-22)9-14(16)6-2)8-15-10-19(26-3)20(27-4)12-17(15)23(24)25/h5-6,8-12H,1-2,7,13H2,3-4H3
InChIKeySRRBBWGZRSWJSD-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.24
Rot. Bonds6

About 3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one

3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one (PubChem CID 53497030) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one.

Molecular Properties

Compound Name3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one
PubChem CID53497030
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one
SMILESC=CCn1c(-c2cc3c(cc2C=C)OCO3)cc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C23H21NO5/c1-5-7-24-18(16-11-22-21(28-13-29-22)9-14(16)6-2)8-15-10-19(26-3)20(27-4)12-17(15)23(24)25/h5-6,8-12H,1-2,7,13H2,3-4H3
InChIKeySRRBBWGZRSWJSD-UHFFFAOYSA-N
XLogP4.24
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one
CID 66546998
17,18-dimethoxy-5,7,11-trioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15,17,19-heptaen-14-one
CID 102133291
5-ethenyl-6-methoxy-1,3-benzodioxole
CID 102182518
(11E)-15,16-dimethoxy-20-methyl-11-propylidene-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one
CID 58747642
20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one
CID 10618823
6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one
CID 11749917
2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
CID 102238752
2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid
CID 7174417
2,7-bis(prop-2-enyl)isoindolo[5,6-f]isoindole-1,3,6,8-tetrone
CID 15185493
7-ethoxy-6-methoxy-1-prop-2-enyl-2-thiophen-2-ylquinolin-4-one
CID 15675293
4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione
CID 77461232
2,6-bis(prop-2-enyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 15185490

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one?
The IUPAC name of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one (CID 53497030) is 3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one.
What is the SMILES notation for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one?
The canonical SMILES for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one is C=CCn1c(-c2cc3c(cc2C=C)OCO3)cc2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one?
The InChIKey is SRRBBWGZRSWJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-5-7-24-18(16-11-22-21(28-13-29-22)9-14(16)6-2)8-15-10-19(26-3)20(27-4)12-17(15)23(24)25/h5-6,8-12H,1-2,7,13H2,3-4H3.
What are the key properties of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one?
3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one has a molecular weight of 391.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one is sourced from PubChem (CID 53497030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).