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

C16H22N6S — CID 87057297

IUPAC3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCC4CCNCC4)nn(C)c3c2c1C
InChIInChI=1S/C16H22N6S/c1-9-10(2)19-20-16-12(9)13-14(23-16)15(21-22(13)3)18-8-11-4-6-17-7-5-11/h11,17H,4-8H2,1-3H3,(H,18,21)
InChIKeyPAUQFEQYTDOUKN-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.61
Rot. Bonds3

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

3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 87057297) has the molecular formula C16H22N6S and a molecular weight of 330.46 g/mol. Its IUPAC name is 3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID87057297
Molecular FormulaC16H22N6S
Molecular Weight330.46 g/mol
Exact Mass330.16
IUPAC Name3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCC4CCNCC4)nn(C)c3c2c1C
InChIInChI=1S/C16H22N6S/c1-9-10(2)19-20-16-12(9)13-14(23-16)15(21-22(13)3)18-8-11-4-6-17-7-5-11/h11,17H,4-8H2,1-3H3,(H,18,21)
InChIKeyPAUQFEQYTDOUKN-UHFFFAOYSA-N
XLogP2.61
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 87057297) is 3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1nnc2sc3c(NCC4CCNCC4)nn(C)c3c2c1C.
What is the InChIKey of 3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is PAUQFEQYTDOUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6S/c1-9-10(2)19-20-16-12(9)13-14(23-16)15(21-22(13)3)18-8-11-4-6-17-7-5-11/h11,17H,4-8H2,1-3H3,(H,18,21).
What are the key properties of 3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 330.46 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 87057297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).