13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C24H32N4OS2 — CID 3320440

IUPAC13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCCCCCCSc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C24H32N4OS2/c1-4-5-6-9-12-30-23-20-19(25-15-26-23)18-16-13-24(2,3)29-14-17(16)21(27-22(18)31-20)28-10-7-8-11-28/h15H,4-14H2,1-3H3
InChIKeyBVGLXGWWBBMACK-UHFFFAOYSA-N
MW456.68 g/mol
LogP6.36
Rot. Bonds7

About 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 3320440) has the molecular formula C24H32N4OS2 and a molecular weight of 456.68 g/mol. Its IUPAC name is 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

Compound Name13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
PubChem CID3320440
Molecular FormulaC24H32N4OS2
Molecular Weight456.68 g/mol
Exact Mass456.20
IUPAC Name13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCCCCCCSc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C24H32N4OS2/c1-4-5-6-9-12-30-23-20-19(25-15-26-23)18-16-13-24(2,3)29-14-17(16)21(27-22(18)31-20)28-10-7-8-11-28/h15H,4-14H2,1-3H3
InChIKeyBVGLXGWWBBMACK-UHFFFAOYSA-N
XLogP6.36
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The IUPAC name of 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 3320440) is 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.
What is the SMILES notation for 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The canonical SMILES for 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is CCCCCCSc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The InChIKey is BVGLXGWWBBMACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS2/c1-4-5-6-9-12-30-23-20-19(25-15-26-23)18-16-13-24(2,3)29-14-17(16)21(27-22(18)31-20)28-10-7-8-11-28/h15H,4-14H2,1-3H3.
What are the key properties of 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 456.68 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 3320440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).