8-(3-cyclopentylpropanoyl)-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

C25H29N3O4S — CID 118863310

IUPAC8-(3-cyclopentylpropanoyl)-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)CCC1CCCC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C25H29N3O4S/c1-27-14-20-19-11-17(15-33(2,31)32)7-9-21(19)28(22(29)10-8-16-5-3-4-6-16)13-18-12-26-24(23(18)20)25(27)30/h7,9,11-12,14,16,26H,3-6,8,10,13,15H2,1-2H3
InChIKeyVTCXFTAYCYBBIT-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.90
Rot. Bonds5

About 8-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-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 118863310) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 8-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-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 CID118863310
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name8-(3-cyclopentylpropanoyl)-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)CCC1CCCC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C25H29N3O4S/c1-27-14-20-19-11-17(15-33(2,31)32)7-9-21(19)28(22(29)10-8-16-5-3-4-6-16)13-18-12-26-24(23(18)20)25(27)30/h7,9,11-12,14,16,26H,3-6,8,10,13,15H2,1-2H3
InChIKeyVTCXFTAYCYBBIT-UHFFFAOYSA-N
XLogP3.90
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-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 118863310) is 8-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-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)CCC1CCCC1)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 8-(3-cyclopentylpropanoyl)-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 VTCXFTAYCYBBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-27-14-20-19-11-17(15-33(2,31)32)7-9-21(19)28(22(29)10-8-16-5-3-4-6-16)13-18-12-26-24(23(18)20)25(27)30/h7,9,11-12,14,16,26H,3-6,8,10,13,15H2,1-2H3.
What are the key properties of 8-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-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 467.59 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-cyclopentylpropanoyl)-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 118863310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).