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

C19H22N4OS — CID 20896906

IUPAC9,15-diethyl-9-methyl-13-methylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESCCn1nc(SC)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)CC
InChIInChI=1S/C19H22N4OS/c1-5-19(3)11-12-9-7-8-10-13(12)15-14(19)16(24)23-17(20-15)22(6-2)21-18(23)25-4/h7-10H,5-6,11H2,1-4H3
InChIKeyDVTXMPWYXLSYKA-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.52
Rot. Bonds3

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

9,15-diethyl-9-methyl-13-methylsulfanyl-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 20896906) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 9,15-diethyl-9-methyl-13-methylsulfanyl-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 Name9,15-diethyl-9-methyl-13-methylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
PubChem CID20896906
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name9,15-diethyl-9-methyl-13-methylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESCCn1nc(SC)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)CC
InChIInChI=1S/C19H22N4OS/c1-5-19(3)11-12-9-7-8-10-13(12)15-14(19)16(24)23-17(20-15)22(6-2)21-18(23)25-4/h7-10H,5-6,11H2,1-4H3
InChIKeyDVTXMPWYXLSYKA-UHFFFAOYSA-N
XLogP3.52
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,15-diethyl-9-methyl-13-methylsulfanyl-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 9,15-diethyl-9-methyl-13-methylsulfanyl-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 9,15-diethyl-9-methyl-13-methylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (CID 20896906) is 9,15-diethyl-9-methyl-13-methylsulfanyl-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 9,15-diethyl-9-methyl-13-methylsulfanyl-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 9,15-diethyl-9-methyl-13-methylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is CCn1nc(SC)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)CC.
What is the InChIKey of 9,15-diethyl-9-methyl-13-methylsulfanyl-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 DVTXMPWYXLSYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-5-19(3)11-12-9-7-8-10-13(12)15-14(19)16(24)23-17(20-15)22(6-2)21-18(23)25-4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 9,15-diethyl-9-methyl-13-methylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
9,15-diethyl-9-methyl-13-methylsulfanyl-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 354.48 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-diethyl-9-methyl-13-methylsulfanyl-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 20896906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).