2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C30H30N4O3S — CID 171146242

IUPAC2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cc(C)cc4C)n2)Cc2c(CO)cnc(C)c2O3)cc1
InChIInChI=1S/C30H30N4O3S/c1-16-6-8-21(9-7-16)28-33-29-24(12-23-22(14-35)13-31-20(5)27(23)37-29)30(34-28)38-15-25(36)32-26-18(3)10-17(2)11-19(26)4/h6-11,13,35H,12,14-15H2,1-5H3,(H,32,36)
InChIKeyUODMTMHGDXQJML-UHFFFAOYSA-N
MW526.66 g/mol
LogP6.00
Rot. Bonds6

About 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 171146242) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID171146242
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC Name2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cc(C)cc4C)n2)Cc2c(CO)cnc(C)c2O3)cc1
InChIInChI=1S/C30H30N4O3S/c1-16-6-8-21(9-7-16)28-33-29-24(12-23-22(14-35)13-31-20(5)27(23)37-29)30(34-28)38-15-25(36)32-26-18(3)10-17(2)11-19(26)4/h6-11,13,35H,12,14-15H2,1-5H3,(H,32,36)
InChIKeyUODMTMHGDXQJML-UHFFFAOYSA-N
XLogP6.00
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 171146242) is 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cc(C)cc4C)n2)Cc2c(CO)cnc(C)c2O3)cc1.
What is the InChIKey of 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is UODMTMHGDXQJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-16-6-8-21(9-7-16)28-33-29-24(12-23-22(14-35)13-31-20(5)27(23)37-29)30(34-28)38-15-25(36)32-26-18(3)10-17(2)11-19(26)4/h6-11,13,35H,12,14-15H2,1-5H3,(H,32,36).
What are the key properties of 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 526.66 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 171146242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).