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

C16H20N4OS — CID 89452731

IUPAC3,10,12-trimethyl-N-(oxolan-2-ylmethyl)-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(NCC3CCCO3)nn(C)c12
InChIInChI=1S/C16H20N4OS/c1-9-7-10(2)18-16-12(9)13-14(22-16)15(19-20(13)3)17-8-11-5-4-6-21-11/h7,11H,4-6,8H2,1-3H3,(H,17,19)
InChIKeyHDYMFPNAGQLTIF-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.39
Rot. Bonds3

About 3,10,12-trimethyl-N-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89452731) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 3,10,12-trimethyl-N-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89452731
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name3,10,12-trimethyl-N-(oxolan-2-ylmethyl)-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(NCC3CCCO3)nn(C)c12
InChIInChI=1S/C16H20N4OS/c1-9-7-10(2)18-16-12(9)13-14(22-16)15(19-20(13)3)17-8-11-5-4-6-21-11/h7,11H,4-6,8H2,1-3H3,(H,17,19)
InChIKeyHDYMFPNAGQLTIF-UHFFFAOYSA-N
XLogP3.39
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-cyclopentyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89452252
3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 71516709
3-amino-4,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 716899
3-methyl-2-N-(oxolan-2-ylmethyl)pyridine-2,5-diamine
CID 62476856
5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 7174868
3,6-dimethyl-N-(oxan-2-ylmethyl)pyrazin-2-amine
CID 65419059
6-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine
CID 43395188
4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine
CID 29273850
1,3,5-trimethyl-N-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82834331
6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 23993069
N-[[(2R)-oxolan-2-yl]methyl]-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 1393221
11,13-dimethyl-4-methylidene-N-(oxolan-2-ylmethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-6-amine
CID 155900670

Frequently Asked Questions

What is the IUPAC name of 3,10,12-trimethyl-N-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89452731) is 3,10,12-trimethyl-N-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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(NCC3CCCO3)nn(C)c12.
What is the InChIKey of 3,10,12-trimethyl-N-(oxolan-2-ylmethyl)-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 HDYMFPNAGQLTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-9-7-10(2)18-16-12(9)13-14(22-16)15(19-20(13)3)17-8-11-5-4-6-21-11/h7,11H,4-6,8H2,1-3H3,(H,17,19).
What are the key properties of 3,10,12-trimethyl-N-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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 316.43 g/mol, XLogP of 3.39, 3 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-(oxolan-2-ylmethyl)-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 89452731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).