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

C19H16N4OS — CID 1240915

IUPAC8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
SMILESCOCc1cc(C)nc2sc3c(nc(C)n4c5ccccc5nc34)c12
InChIInChI=1S/C19H16N4OS/c1-10-8-12(9-24-3)15-16-17(25-19(15)20-10)18-22-13-6-4-5-7-14(13)23(18)11(2)21-16/h4-8H,9H2,1-3H3
InChIKeyQGQWCINKRDUKFZ-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.41
Rot. Bonds2

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

8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (PubChem CID 1240915) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
PubChem CID1240915
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
SMILESCOCc1cc(C)nc2sc3c(nc(C)n4c5ccccc5nc34)c12
InChIInChI=1S/C19H16N4OS/c1-10-8-12(9-24-3)15-16-17(25-19(15)20-10)18-22-13-6-4-5-7-14(13)23(18)11(2)21-16/h4-8H,9H2,1-3H3
InChIKeyQGQWCINKRDUKFZ-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 8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The IUPAC name of 8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (CID 1240915) is 8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The canonical SMILES for 8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene is COCc1cc(C)nc2sc3c(nc(C)n4c5ccccc5nc34)c12.
What is the InChIKey of 8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The InChIKey is QGQWCINKRDUKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-10-8-12(9-24-3)15-16-17(25-19(15)20-10)18-22-13-6-4-5-7-14(13)23(18)11(2)21-16/h4-8H,9H2,1-3H3.
What are the key properties of 8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-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 8-(methoxymethyl)-6,12-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 1240915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).