12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

C24H27N3O5S — CID 86270836

IUPAC12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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(cn(C)c3c1=O)CN(CCC1CCOC1=O)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C24H27N3O5S/c1-25-11-17-12-27(8-6-16-7-9-32-24(16)29)20-5-4-15(14-33(3,30)31)10-18(20)19-13-26(2)23(28)22(25)21(17)19/h4-5,10-11,13,16H,6-9,12,14H2,1-3H3
InChIKeyXAJMPOAXYRKLSF-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.36
Rot. Bonds5

About 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 86270836) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 Name12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 CID86270836
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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(cn(C)c3c1=O)CN(CCC1CCOC1=O)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C24H27N3O5S/c1-25-11-17-12-27(8-6-16-7-9-32-24(16)29)20-5-4-15(14-33(3,30)31)10-18(20)19-13-26(2)23(28)22(25)21(17)19/h4-5,10-11,13,16H,6-9,12,14H2,1-3H3
InChIKeyXAJMPOAXYRKLSF-UHFFFAOYSA-N
XLogP2.36
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 86270836) is 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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(cn(C)c3c1=O)CN(CCC1CCOC1=O)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 XAJMPOAXYRKLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-25-11-17-12-27(8-6-16-7-9-32-24(16)29)20-5-4-15(14-33(3,30)31)10-18(20)19-13-26(2)23(28)22(25)21(17)19/h4-5,10-11,13,16H,6-9,12,14H2,1-3H3.
What are the key properties of 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 469.56 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 86270836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).