15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

C23H28N4OS — CID 20896962

IUPAC15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESC=C(C)CSc1nn(CCCC)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3
InChIInChI=1S/C23H28N4OS/c1-6-7-12-26-21-24-19-17-11-9-8-10-16(17)13-23(4,5)18(19)20(28)27(21)22(25-26)29-14-15(2)3/h8-11H,2,6-7,12-14H2,1,3-5H3
InChIKeyBVUAOAHBAGPQKB-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.86
Rot. Bonds6

About 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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 20896962) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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 Name15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
PubChem CID20896962
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESC=C(C)CSc1nn(CCCC)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3
InChIInChI=1S/C23H28N4OS/c1-6-7-12-26-21-24-19-17-11-9-8-10-16(17)13-23(4,5)18(19)20(28)27(21)22(25-26)29-14-15(2)3/h8-11H,2,6-7,12-14H2,1,3-5H3
InChIKeyBVUAOAHBAGPQKB-UHFFFAOYSA-N
XLogP4.86
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (CID 20896962) is 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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=C(C)CSc1nn(CCCC)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3.
What is the InChIKey of 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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 BVUAOAHBAGPQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-6-7-12-26-21-24-19-17-11-9-8-10-16(17)13-23(4,5)18(19)20(28)27(21)22(25-26)29-14-15(2)3/h8-11H,2,6-7,12-14H2,1,3-5H3.
What are the key properties of 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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 408.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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 20896962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).