N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C22H24N4O2S — CID 163642169

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCCCc1ccc2c(n1)sc1c(NCCc3ccc(OC)c(OC)c3)ncnc12
InChIInChI=1S/C22H24N4O2S/c1-4-5-15-7-8-16-19-20(29-22(16)26-15)21(25-13-24-19)23-11-10-14-6-9-17(27-2)18(12-14)28-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,24,25)
InChIKeyIFEMHCNYOQWORI-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.86
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 163642169) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID163642169
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCCCc1ccc2c(n1)sc1c(NCCc3ccc(OC)c(OC)c3)ncnc12
InChIInChI=1S/C22H24N4O2S/c1-4-5-15-7-8-16-19-20(29-22(16)26-15)21(25-13-24-19)23-11-10-14-6-9-17(27-2)18(12-14)28-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,24,25)
InChIKeyIFEMHCNYOQWORI-UHFFFAOYSA-N
XLogP4.86
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 163642169) is N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is CCCc1ccc2c(n1)sc1c(NCCc3ccc(OC)c(OC)c3)ncnc12.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is IFEMHCNYOQWORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-4-5-15-7-8-16-19-20(29-22(16)26-15)21(25-13-24-19)23-11-10-14-6-9-17(27-2)18(12-14)28-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,24,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 408.53 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 163642169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).