13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene

C17H20N4OS — CID 512475

IUPAC13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene
SMILESCOc1ccc2sc3c(c2c1)N(CC(C)C)CCn1cnnc1-3
InChIInChI=1S/C17H20N4OS/c1-11(2)9-20-6-7-21-10-18-19-17(21)16-15(20)13-8-12(22-3)4-5-14(13)23-16/h4-5,8,10-11H,6-7,9H2,1-3H3
InChIKeyHLGMRORZGRDWMD-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.64
Rot. Bonds3

About 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene

13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene (PubChem CID 512475) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene.

Molecular Properties

Compound Name13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene
PubChem CID512475
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene
SMILESCOc1ccc2sc3c(c2c1)N(CC(C)C)CCn1cnnc1-3
InChIInChI=1S/C17H20N4OS/c1-11(2)9-20-6-7-21-10-18-19-17(21)16-15(20)13-8-12(22-3)4-5-14(13)23-16/h4-5,8,10-11H,6-7,9H2,1-3H3
InChIKeyHLGMRORZGRDWMD-UHFFFAOYSA-N
XLogP3.64
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene?
The IUPAC name of 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene (CID 512475) is 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene.
What is the SMILES notation for 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene?
The canonical SMILES for 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene is COc1ccc2sc3c(c2c1)N(CC(C)C)CCn1cnnc1-3.
What is the InChIKey of 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene?
The InChIKey is HLGMRORZGRDWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11(2)9-20-6-7-21-10-18-19-17(21)16-15(20)13-8-12(22-3)4-5-14(13)23-16/h4-5,8,10-11H,6-7,9H2,1-3H3.
What are the key properties of 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene?
13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene has a molecular weight of 328.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene is sourced from PubChem (CID 512475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).