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

C28H23N3O4S — CID 86271876

IUPAC15-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
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(C(=O)c1ccc3ccccc3c1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C28H23N3O4S/c1-30-15-23-22-11-17(16-36(2,34)35)7-10-24(22)31(14-21-13-29-26(25(21)23)28(30)33)27(32)20-9-8-18-5-3-4-6-19(18)12-20/h3-13,15,29H,14,16H2,1-2H3
InChIKeyGWQJSDLGMAKDDL-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.39
Rot. Bonds3

About 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

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 (PubChem CID 86271876) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID86271876
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC Name15-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
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(C(=O)c1ccc3ccccc3c1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C28H23N3O4S/c1-30-15-23-22-11-17(16-36(2,34)35)7-10-24(22)31(14-21-13-29-26(25(21)23)28(30)33)27(32)20-9-8-18-5-3-4-6-19(18)12-20/h3-13,15,29H,14,16H2,1-2H3
InChIKeyGWQJSDLGMAKDDL-UHFFFAOYSA-N
XLogP4.39
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

7-(Cyclopropylmethyl)-2-Methyl-10-[(Methylsulfonyl)methyl]-2,4,6,7-Tetrahydro-3h-2,4,7-Triazadibenzo[cd,F]azulen-3-One
CID 118863314
8-(4-Fluorophenyl)-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 86270834
8-(2,4-Difluorophenyl)-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 86270928
8-(Cyclopropylmethyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
CID 78320817
8-(2,4-Difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
CID 78321130
8-(Cyclopropanecarbonyl)-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 86270651
8-(4,4-Difluorocyclohexyl)-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 86271129
4-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89656147
6-methyl-4-[5-methylsulfonyl-2-[[4-(naphthalen-2-ylmethylamino)cyclohexyl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 117772437
15-Methyl-4-(methylsulfonylmethyl)-8-propanoyl-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 118863432
Methyl 12-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 145965388
8-(4-Fluorophenyl)-12-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 145972103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c3c(c[nH]c3c1=O)CN(C(=O)c1ccc3ccccc3c1)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 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?
The InChIKey is GWQJSDLGMAKDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-30-15-23-22-11-17(16-36(2,34)35)7-10-24(22)31(14-21-13-29-26(25(21)23)28(30)33)27(32)20-9-8-18-5-3-4-6-19(18)12-20/h3-13,15,29H,14,16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 497.58 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86271876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).