11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C22H22N4O2S — CID 1434776

IUPAC11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCOc1cc(OC)cc(-c2cc3nc4c(c(NCc5cccs5)n3n2)CCC4)c1
InChIInChI=1S/C22H22N4O2S/c1-27-15-9-14(10-16(11-15)28-2)20-12-21-24-19-7-3-6-18(19)22(26(21)25-20)23-13-17-5-4-8-29-17/h4-5,8-12,23H,3,6-7,13H2,1-2H3
InChIKeyLWRGXXCOJCEGTN-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.58
Rot. Bonds6

About 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 1434776) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID1434776
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCOc1cc(OC)cc(-c2cc3nc4c(c(NCc5cccs5)n3n2)CCC4)c1
InChIInChI=1S/C22H22N4O2S/c1-27-15-9-14(10-16(11-15)28-2)20-12-21-24-19-7-3-6-18(19)22(26(21)25-20)23-13-17-5-4-8-29-17/h4-5,8-12,23H,3,6-7,13H2,1-2H3
InChIKeyLWRGXXCOJCEGTN-UHFFFAOYSA-N
XLogP4.58
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 1434776) is 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is COc1cc(OC)cc(-c2cc3nc4c(c(NCc5cccs5)n3n2)CCC4)c1.
What is the InChIKey of 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is LWRGXXCOJCEGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-27-15-9-14(10-16(11-15)28-2)20-12-21-24-19-7-3-6-18(19)22(26(21)25-20)23-13-17-5-4-8-29-17/h4-5,8-12,23H,3,6-7,13H2,1-2H3.
What are the key properties of 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 406.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 1434776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).