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

C20H21N3O5S — CID 118863185

IUPACethyl 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
SMILESCCOC(=O)N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc21
InChIInChI=1S/C20H21N3O5S/c1-4-28-20(25)23-9-13-8-21-18-17(13)15(10-22(2)19(18)24)14-7-12(5-6-16(14)23)11-29(3,26)27/h5-8,10,21H,4,9,11H2,1-3H3
InChIKeyJWPKSHXTUNKWKE-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.55
Rot. Bonds3

About 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

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 (PubChem CID 118863185) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID118863185
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Nameethyl 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
SMILESCCOC(=O)N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc21
InChIInChI=1S/C20H21N3O5S/c1-4-28-20(25)23-9-13-8-21-18-17(13)15(10-22(2)19(18)24)14-7-12(5-6-16(14)23)11-29(3,26)27/h5-8,10,21H,4,9,11H2,1-3H3
InChIKeyJWPKSHXTUNKWKE-UHFFFAOYSA-N
XLogP2.55
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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-methylsulfonyl-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 78320816
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
3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 90387844
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc21.
What is the InChIKey of 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?
The InChIKey is JWPKSHXTUNKWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-28-20(25)23-9-13-8-21-18-17(13)15(10-22(2)19(18)24)14-7-12(5-6-16(14)23)11-29(3,26)27/h5-8,10,21H,4,9,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 415.47 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118863185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).