9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

C21H24N4OS — CID 45133252

IUPAC9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESC=CCn1nc(SC(C)C)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)C
InChIInChI=1S/C21H24N4OS/c1-6-11-24-19-22-17-15-10-8-7-9-14(15)12-21(4,5)16(17)18(26)25(19)20(23-24)27-13(2)3/h6-10,13H,1,11-12H2,2-5H3
InChIKeyTWKVTDOOQYUQJZ-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.08
Rot. Bonds4

About 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (PubChem CID 45133252) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one.

Molecular Properties

Compound Name9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
PubChem CID45133252
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESC=CCn1nc(SC(C)C)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)C
InChIInChI=1S/C21H24N4OS/c1-6-11-24-19-22-17-15-10-8-7-9-14(15)12-21(4,5)16(17)18(26)25(19)20(23-24)27-13(2)3/h6-10,13H,1,11-12H2,2-5H3
InChIKeyTWKVTDOOQYUQJZ-UHFFFAOYSA-N
XLogP4.08
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The IUPAC name of 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (CID 45133252) is 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one.
What is the SMILES notation for 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The canonical SMILES for 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is C=CCn1nc(SC(C)C)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)C.
What is the InChIKey of 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The InChIKey is TWKVTDOOQYUQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-6-11-24-19-22-17-15-10-8-7-9-14(15)12-21(4,5)16(17)18(26)25(19)20(23-24)27-13(2)3/h6-10,13H,1,11-12H2,2-5H3.
What are the key properties of 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one has a molecular weight of 380.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is sourced from PubChem (CID 45133252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).