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

C21H23N3O3S — CID 78320817

IUPAC8-(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
SMILESCn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C21H23N3O3S/c1-23-11-17-16-7-14(12-28(2,26)27)5-6-18(16)24(9-13-3-4-13)10-15-8-22-21(25)20(23)19(15)17/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,25)
InChIKeyPIHQGPVOVWMLAH-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.81
Rot. Bonds4

About 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

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 (PubChem CID 78320817) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID78320817
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name8-(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
SMILESCn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C21H23N3O3S/c1-23-11-17-16-7-14(12-28(2,26)27)5-6-18(16)24(9-13-3-4-13)10-15-8-22-21(25)20(23)19(15)17/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,25)
InChIKeyPIHQGPVOVWMLAH-UHFFFAOYSA-N
XLogP2.81
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 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?
The InChIKey is PIHQGPVOVWMLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-23-11-17-16-7-14(12-28(2,26)27)5-6-18(16)24(9-13-3-4-13)10-15-8-22-21(25)20(23)19(15)17/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of 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?
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 has a molecular weight of 397.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78320817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).