3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol

C23H22N2O4 — CID 91608355

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol
SMILESCOc1ccc(OC)c(-c2c(O)[nH]c(O)c2-c2cn3c4c(cccc24)CCC3)c1
InChIInChI=1S/C23H22N2O4/c1-28-14-8-9-18(29-2)16(11-14)19-20(23(27)24-22(19)26)17-12-25-10-4-6-13-5-3-7-15(17)21(13)25/h3,5,7-9,11-12,24,26-27H,4,6,10H2,1-2H3
InChIKeyRSCFWYQTIBTHCV-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.68
Rot. Bonds4

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol (PubChem CID 91608355) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol
PubChem CID91608355
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol
SMILESCOc1ccc(OC)c(-c2c(O)[nH]c(O)c2-c2cn3c4c(cccc24)CCC3)c1
InChIInChI=1S/C23H22N2O4/c1-28-14-8-9-18(29-2)16(11-14)19-20(23(27)24-22(19)26)17-12-25-10-4-6-13-5-3-7-15(17)21(13)25/h3,5,7-9,11-12,24,26-27H,4,6,10H2,1-2H3
InChIKeyRSCFWYQTIBTHCV-UHFFFAOYSA-N
XLogP4.68
TPSA79.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol (CID 91608355) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol is COc1ccc(OC)c(-c2c(O)[nH]c(O)c2-c2cn3c4c(cccc24)CCC3)c1.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol?
The InChIKey is RSCFWYQTIBTHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-28-14-8-9-18(29-2)16(11-14)19-20(23(27)24-22(19)26)17-12-25-10-4-6-13-5-3-7-15(17)21(13)25/h3,5,7-9,11-12,24,26-27H,4,6,10H2,1-2H3.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol has a molecular weight of 390.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 91608355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).