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

C21H21N3O4S — CID 86270651

IUPAC8-(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
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(C(=O)C1CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C21H21N3O4S/c1-23-10-16-15-7-12(11-29(2,27)28)3-6-17(15)24(20(25)13-4-5-13)9-14-8-22-19(18(14)16)21(23)26/h3,6-8,10,13,22H,4-5,9,11H2,1-2H3
InChIKeyBKCWIPFSVBMFAA-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.33
Rot. Bonds3

About 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

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 (PubChem CID 86270651) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID86270651
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name8-(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
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(C(=O)C1CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C21H21N3O4S/c1-23-10-16-15-7-12(11-29(2,27)28)3-6-17(15)24(20(25)13-4-5-13)9-14-8-22-19(18(14)16)21(23)26/h3,6-8,10,13,22H,4-5,9,11H2,1-2H3
InChIKeyBKCWIPFSVBMFAA-UHFFFAOYSA-N
XLogP2.33
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c3c(c[nH]c3c1=O)CN(C(=O)C1CC1)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 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?
The InChIKey is BKCWIPFSVBMFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-23-10-16-15-7-12(11-29(2,27)28)3-6-17(15)24(20(25)13-4-5-13)9-14-8-22-19(18(14)16)21(23)26/h3,6-8,10,13,22H,4-5,9,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 411.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86270651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).