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

C21H26N4OS — CID 45133189

IUPAC13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESCCSc1nn(CC(C)C)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3
InChIInChI=1S/C21H26N4OS/c1-6-27-20-23-24(12-13(2)3)19-22-17-15-10-8-7-9-14(15)11-21(4,5)16(17)18(26)25(19)20/h7-10,13H,6,11-12H2,1-5H3
InChIKeyGRKZKKMVYSAFNM-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.16
Rot. Bonds4

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

13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-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 45133189) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-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 Name13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
PubChem CID45133189
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESCCSc1nn(CC(C)C)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3
InChIInChI=1S/C21H26N4OS/c1-6-27-20-23-24(12-13(2)3)19-22-17-15-10-8-7-9-14(15)11-21(4,5)16(17)18(26)25(19)20/h7-10,13H,6,11-12H2,1-5H3
InChIKeyGRKZKKMVYSAFNM-UHFFFAOYSA-N
XLogP4.16
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-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 13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-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 13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (CID 45133189) is 13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-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 13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-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 13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is CCSc1nn(CC(C)C)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3.
What is the InChIKey of 13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-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 GRKZKKMVYSAFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-6-27-20-23-24(12-13(2)3)19-22-17-15-10-8-7-9-14(15)11-21(4,5)16(17)18(26)25(19)20/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of 13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-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 382.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-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 45133189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).