(16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine

C17H20N4O3S — CID 58406169

IUPAC(16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine
SMILESC[C@H]1COCc2nc3c(N)nc4cc(CCS(C)(=O)=O)ccc4c3n21
InChIInChI=1S/C17H20N4O3S/c1-10-8-24-9-14-20-15-16(21(10)14)12-4-3-11(5-6-25(2,22)23)7-13(12)19-17(15)18/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,19)/t10-/m0/s1
InChIKeyJJURZLCOIUBOGN-JTQLQIEISA-N
MW360.44 g/mol
LogP1.85
Rot. Bonds3

About (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine

(16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine (PubChem CID 58406169) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine.

Molecular Properties

Compound Name(16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine
PubChem CID58406169
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name(16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine
SMILESC[C@H]1COCc2nc3c(N)nc4cc(CCS(C)(=O)=O)ccc4c3n21
InChIInChI=1S/C17H20N4O3S/c1-10-8-24-9-14-20-15-16(21(10)14)12-4-3-11(5-6-25(2,22)23)7-13(12)19-17(15)18/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,19)/t10-/m0/s1
InChIKeyJJURZLCOIUBOGN-JTQLQIEISA-N
XLogP1.85
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
The IUPAC name of (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine (CID 58406169) is (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine.
What is the SMILES notation for (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
The canonical SMILES for (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine is C[C@H]1COCc2nc3c(N)nc4cc(CCS(C)(=O)=O)ccc4c3n21.
What is the InChIKey of (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
The InChIKey is JJURZLCOIUBOGN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-10-8-24-9-14-20-15-16(21(10)14)12-4-3-11(5-6-25(2,22)23)7-13(12)19-17(15)18/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,19)/t10-/m0/s1.
What are the key properties of (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
(16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine has a molecular weight of 360.44 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-16-methyl-5-(2-methylsulfonylethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine is sourced from PubChem (CID 58406169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).