3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C16H21N5S — CID 89452703

IUPAC3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NC3CCN(C)C3)nn(C)c12
InChIInChI=1S/C16H21N5S/c1-9-7-10(2)17-16-12(9)13-14(22-16)15(19-21(13)4)18-11-5-6-20(3)8-11/h7,11H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyPJGUQYNSNQASTF-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.92
Rot. Bonds2

About 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89452703) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89452703
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC Name3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NC3CCN(C)C3)nn(C)c12
InChIInChI=1S/C16H21N5S/c1-9-7-10(2)17-16-12(9)13-14(22-16)15(19-21(13)4)18-11-5-6-20(3)8-11/h7,11H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyPJGUQYNSNQASTF-UHFFFAOYSA-N
XLogP2.92
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-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 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89452703) is 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NC3CCN(C)C3)nn(C)c12.
What is the InChIKey of 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is PJGUQYNSNQASTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S/c1-9-7-10(2)17-16-12(9)13-14(22-16)15(19-21(13)4)18-11-5-6-20(3)8-11/h7,11H,5-6,8H2,1-4H3,(H,18,19).
What are the key properties of 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 315.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 89452703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).