9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one

C26H36N4OS — CID 3845495

IUPAC9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one
SMILESCCC1(C)Cc2ccccc2-c2c1c(=O)n1c(SCCC(C)C)nnc1n2CCC(C)C
InChIInChI=1S/C26H36N4OS/c1-7-26(6)16-19-10-8-9-11-20(19)22-21(26)23(31)30-24(29(22)14-12-17(2)3)27-28-25(30)32-15-13-18(4)5/h8-11,17-18H,7,12-16H2,1-6H3
InChIKeyYUCSINSECHQXND-UHFFFAOYSA-N
MW452.67 g/mol
LogP5.97
Rot. Bonds8

About 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one

9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one (PubChem CID 3845495) has the molecular formula C26H36N4OS and a molecular weight of 452.67 g/mol. Its IUPAC name is 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one.

Molecular Properties

Compound Name9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one
PubChem CID3845495
Molecular FormulaC26H36N4OS
Molecular Weight452.67 g/mol
Exact Mass452.26
IUPAC Name9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one
SMILESCCC1(C)Cc2ccccc2-c2c1c(=O)n1c(SCCC(C)C)nnc1n2CCC(C)C
InChIInChI=1S/C26H36N4OS/c1-7-26(6)16-19-10-8-9-11-20(19)22-21(26)23(31)30-24(29(22)14-12-17(2)3)27-28-25(30)32-15-13-18(4)5/h8-11,17-18H,7,12-16H2,1-6H3
InChIKeyYUCSINSECHQXND-UHFFFAOYSA-N
XLogP5.97
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one with MolForge

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Related Compounds

5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 3850798
(9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 51551128
(9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-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 51551192
ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
CID 51551208
(9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 51551075
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
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
9-ethyl-9,15-dimethyl-13-prop-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 20896944
2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide
CID 92500121
ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate
CID 1265313
5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 4067557
12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one
CID 3763694

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one?
The IUPAC name of 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one (CID 3845495) is 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one.
What is the SMILES notation for 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one?
The canonical SMILES for 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one is CCC1(C)Cc2ccccc2-c2c1c(=O)n1c(SCCC(C)C)nnc1n2CCC(C)C.
What is the InChIKey of 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one?
The InChIKey is YUCSINSECHQXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4OS/c1-7-26(6)16-19-10-8-9-11-20(19)22-21(26)23(31)30-24(29(22)14-12-17(2)3)27-28-25(30)32-15-13-18(4)5/h8-11,17-18H,7,12-16H2,1-6H3.
What are the key properties of 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one?
9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one has a molecular weight of 452.67 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one is sourced from PubChem (CID 3845495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).