[7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol

C28H27N3O2S — CID 20900279

IUPAC[7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
SMILESCc1cccc(-c2nc3c(c(SCc4cc(C)ccc4C)n2)Cc2c(CO)cnc(C)c2O3)c1
InChIInChI=1S/C28H27N3O2S/c1-16-6-5-7-20(10-16)26-30-27-24(12-23-22(14-32)13-29-19(4)25(23)33-27)28(31-26)34-15-21-11-17(2)8-9-18(21)3/h5-11,13,32H,12,14-15H2,1-4H3
InChIKeyBXZAGDVTIKUSCE-UHFFFAOYSA-N
MW469.61 g/mol
LogP6.25
Rot. Bonds5

About [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol

[7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol (PubChem CID 20900279) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol.

Molecular Properties

Compound Name[7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
PubChem CID20900279
Molecular FormulaC28H27N3O2S
Molecular Weight469.61 g/mol
Exact Mass469.18
IUPAC Name[7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
SMILESCc1cccc(-c2nc3c(c(SCc4cc(C)ccc4C)n2)Cc2c(CO)cnc(C)c2O3)c1
InChIInChI=1S/C28H27N3O2S/c1-16-6-5-7-20(10-16)26-30-27-24(12-23-22(14-32)13-29-19(4)25(23)33-27)28(31-26)34-15-21-11-17(2)8-9-18(21)3/h5-11,13,32H,12,14-15H2,1-4H3
InChIKeyBXZAGDVTIKUSCE-UHFFFAOYSA-N
XLogP6.25
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?
The IUPAC name of [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol (CID 20900279) is [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol.
What is the SMILES notation for [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?
The canonical SMILES for [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol is Cc1cccc(-c2nc3c(c(SCc4cc(C)ccc4C)n2)Cc2c(CO)cnc(C)c2O3)c1.
What is the InChIKey of [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?
The InChIKey is BXZAGDVTIKUSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-16-6-5-7-20(10-16)26-30-27-24(12-23-22(14-32)13-29-19(4)25(23)33-27)28(31-26)34-15-21-11-17(2)8-9-18(21)3/h5-11,13,32H,12,14-15H2,1-4H3.
What are the key properties of [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?
[7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol has a molecular weight of 469.61 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2,5-dimethylphenyl)methylsulfanyl]-14-methyl-5-(3-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol is sourced from PubChem (CID 20900279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).