2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione

C21H19N5O3S — CID 4971574

IUPAC2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione
SMILESCSCCC(c1nc2c3c(C)c(C)oc3ncn2n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N5O3S/c1-11-12(2)29-19-16(11)18-23-17(24-25(18)10-22-19)15(8-9-30-3)26-20(27)13-6-4-5-7-14(13)21(26)28/h4-7,10,15H,8-9H2,1-3H3
InChIKeyWWIZBUHNBVGHET-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.58
Rot. Bonds5

About 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione

2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione (PubChem CID 4971574) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione
PubChem CID4971574
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione
SMILESCSCCC(c1nc2c3c(C)c(C)oc3ncn2n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N5O3S/c1-11-12(2)29-19-16(11)18-23-17(24-25(18)10-22-19)15(8-9-30-3)26-20(27)13-6-4-5-7-14(13)21(26)28/h4-7,10,15H,8-9H2,1-3H3
InChIKeyWWIZBUHNBVGHET-UHFFFAOYSA-N
XLogP3.58
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione (CID 4971574) is 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione is CSCCC(c1nc2c3c(C)c(C)oc3ncn2n1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione?
The InChIKey is WWIZBUHNBVGHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-11-12(2)29-19-16(11)18-23-17(24-25(18)10-22-19)15(8-9-30-3)26-20(27)13-6-4-5-7-14(13)21(26)28/h4-7,10,15H,8-9H2,1-3H3.
What are the key properties of 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione?
2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione has a molecular weight of 421.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-3-methylsulfanylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 4971574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).