13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine

C13H13N3OS — CID 16762131

IUPAC13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine
SMILESCOCc1cc(C)nc2sc3c(N)ccnc3c12
InChIInChI=1S/C13H13N3OS/c1-7-5-8(6-17-2)10-11-12(18-13(10)16-7)9(14)3-4-15-11/h3-5H,6H2,1-2H3,(H2,14,15)
InChIKeyWCCSMPGBUXOKDZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.88
Rot. Bonds2

About 13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine

13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine (PubChem CID 16762131) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine.

Molecular Properties

Compound Name13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine
PubChem CID16762131
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine
SMILESCOCc1cc(C)nc2sc3c(N)ccnc3c12
InChIInChI=1S/C13H13N3OS/c1-7-5-8(6-17-2)10-11-12(18-13(10)16-7)9(14)3-4-15-11/h3-5H,6H2,1-2H3,(H2,14,15)
InChIKeyWCCSMPGBUXOKDZ-UHFFFAOYSA-N
XLogP2.88
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine?
The IUPAC name of 13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine (CID 16762131) is 13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine.
What is the SMILES notation for 13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine?
The canonical SMILES for 13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine is COCc1cc(C)nc2sc3c(N)ccnc3c12.
What is the InChIKey of 13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine?
The InChIKey is WCCSMPGBUXOKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-7-5-8(6-17-2)10-11-12(18-13(10)16-7)9(14)3-4-15-11/h3-5H,6H2,1-2H3,(H2,14,15).
What are the key properties of 13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine?
13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine has a molecular weight of 259.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(methoxymethyl)-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine is sourced from PubChem (CID 16762131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).