5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide

C18H22N4O4S — CID 146680869

IUPAC5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide
SMILESCOc1ncc2cc1NS(=O)(=O)CCN(C)Cc1ccc3c(c1)N2CCO3
InChIInChI=1S/C18H22N4O4S/c1-21-6-8-27(23,24)20-15-10-14(11-19-18(15)25-2)22-5-7-26-17-4-3-13(12-21)9-16(17)22/h3-4,9-11,20H,5-8,12H2,1-2H3
InChIKeyGANNRSDWVBVNOE-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.81
Rot. Bonds1

About 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide

5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide (PubChem CID 146680869) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide.

Molecular Properties

Compound Name5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide
PubChem CID146680869
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide
SMILESCOc1ncc2cc1NS(=O)(=O)CCN(C)Cc1ccc3c(c1)N2CCO3
InChIInChI=1S/C18H22N4O4S/c1-21-6-8-27(23,24)20-15-10-14(11-19-18(15)25-2)22-5-7-26-17-4-3-13(12-21)9-16(17)22/h3-4,9-11,20H,5-8,12H2,1-2H3
InChIKeyGANNRSDWVBVNOE-UHFFFAOYSA-N
XLogP1.81
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide?
The IUPAC name of 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide (CID 146680869) is 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide.
What is the SMILES notation for 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide?
The canonical SMILES for 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide is COc1ncc2cc1NS(=O)(=O)CCN(C)Cc1ccc3c(c1)N2CCO3.
What is the InChIKey of 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide?
The InChIKey is GANNRSDWVBVNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-21-6-8-27(23,24)20-15-10-14(11-19-18(15)25-2)22-5-7-26-17-4-3-13(12-21)9-16(17)22/h3-4,9-11,20H,5-8,12H2,1-2H3.
What are the key properties of 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide?
5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide has a molecular weight of 390.47 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-11-methyl-17-oxa-8λ6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaene 8,8-dioxide is sourced from PubChem (CID 146680869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).