15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

C25H25N3O3S — CID 86271025

IUPAC15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-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)C(CCc1ccccc1)Nc1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C25H25N3O3S/c1-28-14-20-18-12-17(15-32(2,30)31)9-11-21(18)27-22(10-8-16-6-4-3-5-7-16)19-13-26-24(23(19)20)25(28)29/h3-7,9,11-14,22,26-27H,8,10,15H2,1-2H3
InChIKeyQNZVSVWDJFIZOU-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.18
Rot. Bonds5

About 15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-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)-9-(2-phenylethyl)-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 86271025) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-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)-9-(2-phenylethyl)-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 CID86271025
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-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)C(CCc1ccccc1)Nc1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C25H25N3O3S/c1-28-14-20-18-12-17(15-32(2,30)31)9-11-21(18)27-22(10-8-16-6-4-3-5-7-16)19-13-26-24(23(19)20)25(28)29/h3-7,9,11-14,22,26-27H,8,10,15H2,1-2H3
InChIKeyQNZVSVWDJFIZOU-UHFFFAOYSA-N
XLogP4.18
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-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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Frequently Asked Questions

What is the IUPAC name of 15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-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)-9-(2-phenylethyl)-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 86271025) is 15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-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)-9-(2-phenylethyl)-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)-9-(2-phenylethyl)-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)C(CCc1ccccc1)Nc1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-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 QNZVSVWDJFIZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-28-14-20-18-12-17(15-32(2,30)31)9-11-21(18)27-22(10-8-16-6-4-3-5-7-16)19-13-26-24(23(19)20)25(28)29/h3-7,9,11-14,22,26-27H,8,10,15H2,1-2H3.
What are the key properties of 15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-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)-9-(2-phenylethyl)-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 447.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-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 86271025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).