6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene

C19H16N4OS — CID 694006

IUPAC6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCOCc1cc(C)c2c(n1)sc1c2nc(C)n2c3ccccc3nc12
InChIInChI=1S/C19H16N4OS/c1-10-8-12(9-24-3)21-19-15(10)16-17(25-19)18-22-13-6-4-5-7-14(13)23(18)11(2)20-16/h4-8H,9H2,1-3H3
InChIKeyNKOQWVQSZBYJBZ-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.41
Rot. Bonds2

About 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene

6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 694006) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID694006
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCOCc1cc(C)c2c(n1)sc1c2nc(C)n2c3ccccc3nc12
InChIInChI=1S/C19H16N4OS/c1-10-8-12(9-24-3)21-19-15(10)16-17(25-19)18-22-13-6-4-5-7-14(13)23(18)11(2)20-16/h4-8H,9H2,1-3H3
InChIKeyNKOQWVQSZBYJBZ-UHFFFAOYSA-N
XLogP4.41
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene (CID 694006) is 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene is COCc1cc(C)c2c(n1)sc1c2nc(C)n2c3ccccc3nc12.
What is the InChIKey of 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is NKOQWVQSZBYJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-10-8-12(9-24-3)21-19-15(10)16-17(25-19)18-22-13-6-4-5-7-14(13)23(18)11(2)20-16/h4-8H,9H2,1-3H3.
What are the key properties of 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene?
6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 348.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-8,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 694006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).