8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

C25H23N3O5S — CID 86270568

IUPAC8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
SMILESCOc1ccc(C(=O)N2Cc3c[nH]c4c(=O)n(C)cc(c34)-c3cc(CS(C)(=O)=O)ccc32)cc1
InChIInChI=1S/C25H23N3O5S/c1-27-13-20-19-10-15(14-34(3,31)32)4-9-21(19)28(12-17-11-26-23(22(17)20)25(27)30)24(29)16-5-7-18(33-2)8-6-16/h4-11,13,26H,12,14H2,1-3H3
InChIKeyKIFPPCYTPLBEBZ-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.25
Rot. Bonds4

About 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one (PubChem CID 86270568) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one.

Molecular Properties

Compound Name8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
PubChem CID86270568
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
SMILESCOc1ccc(C(=O)N2Cc3c[nH]c4c(=O)n(C)cc(c34)-c3cc(CS(C)(=O)=O)ccc32)cc1
InChIInChI=1S/C25H23N3O5S/c1-27-13-20-19-10-15(14-34(3,31)32)4-9-21(19)28(12-17-11-26-23(22(17)20)25(27)30)24(29)16-5-7-18(33-2)8-6-16/h4-11,13,26H,12,14H2,1-3H3
InChIKeyKIFPPCYTPLBEBZ-UHFFFAOYSA-N
XLogP3.25
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one with MolForge

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Related Compounds

15-methyl-4-(methylsulfonylmethyl)-8-(naphthalene-2-carbonyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 86271876
ethyl 15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate
CID 118863185
15-methyl-4-(methylsulfonylmethyl)-8-(2-phenylacetyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863429
4-[15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-8-yl]benzonitrile
CID 118863179
15-methyl-4-(methylsulfonylmethyl)-8-pyridin-2-yl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 78425807
ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate
CID 118863506
8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide
CID 118863322
(2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid
CID 118863205
8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863419
8-(2,4-difluorophenyl)-9-(6-hydroxyhexyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863365
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166177147
[5-(aminomethyl)-2,3-dihydroindol-1-yl]-(4-methoxyphenyl)methanone
CID 53212554

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The IUPAC name of 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one (CID 86270568) is 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one.
What is the SMILES notation for 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The canonical SMILES for 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one is COc1ccc(C(=O)N2Cc3c[nH]c4c(=O)n(C)cc(c34)-c3cc(CS(C)(=O)=O)ccc32)cc1.
What is the InChIKey of 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The InChIKey is KIFPPCYTPLBEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-27-13-20-19-10-15(14-34(3,31)32)4-9-21(19)28(12-17-11-26-23(22(17)20)25(27)30)24(29)16-5-7-18(33-2)8-6-16/h4-11,13,26H,12,14H2,1-3H3.
What are the key properties of 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one has a molecular weight of 477.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxybenzoyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one is sourced from PubChem (CID 86270568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).