6-(methoxymethyl)-8-methyl-12-propyl-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

C21H20N4OS — CID 1202152

IUPAC6-(methoxymethyl)-8-methyl-12-propyl-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
SMILESCCCc1nc2c(sc3nc(COC)cc(C)c32)c2nc3ccccc3n12
InChIInChI=1S/C21H20N4OS/c1-4-7-16-24-18-17-12(2)10-13(11-26-3)22-21(17)27-19(18)20-23-14-8-5-6-9-15(14)25(16)20/h5-6,8-10H,4,7,11H2,1-3H3
InChIKeyHBAPMKIMFIOIQD-UHFFFAOYSA-N
MW376.49 g/mol
LogP5.05
Rot. Bonds4

About 6-(methoxymethyl)-8-methyl-12-propyl-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-methyl-12-propyl-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 1202152) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 6-(methoxymethyl)-8-methyl-12-propyl-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-methyl-12-propyl-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 CID1202152
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name6-(methoxymethyl)-8-methyl-12-propyl-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
SMILESCCCc1nc2c(sc3nc(COC)cc(C)c32)c2nc3ccccc3n12
InChIInChI=1S/C21H20N4OS/c1-4-7-16-24-18-17-12(2)10-13(11-26-3)22-21(17)27-19(18)20-23-14-8-5-6-9-15(14)25(16)20/h5-6,8-10H,4,7,11H2,1-3H3
InChIKeyHBAPMKIMFIOIQD-UHFFFAOYSA-N
XLogP5.05
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(methoxymethyl)-8-methyl-12-propyl-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-methyl-12-propyl-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-methyl-12-propyl-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 1202152) is 6-(methoxymethyl)-8-methyl-12-propyl-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-methyl-12-propyl-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-methyl-12-propyl-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 CCCc1nc2c(sc3nc(COC)cc(C)c32)c2nc3ccccc3n12.
What is the InChIKey of 6-(methoxymethyl)-8-methyl-12-propyl-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 HBAPMKIMFIOIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-4-7-16-24-18-17-12(2)10-13(11-26-3)22-21(17)27-19(18)20-23-14-8-5-6-9-15(14)25(16)20/h5-6,8-10H,4,7,11H2,1-3H3.
What are the key properties of 6-(methoxymethyl)-8-methyl-12-propyl-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-methyl-12-propyl-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 376.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-8-methyl-12-propyl-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 1202152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).