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

C29H28N4O4S — CID 20900141

IUPACN-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)c(C)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1
InChIInChI=1S/C29H28N4O4S/c1-16-5-8-21(11-17(16)2)31-25(35)15-38-29-24-12-23-20(14-34)13-30-18(3)26(23)37-28(24)32-27(33-29)19-6-9-22(36-4)10-7-19/h5-11,13,34H,12,14-15H2,1-4H3,(H,31,35)
InChIKeyQAGAMCZKZRKXLA-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.39
Rot. Bonds7

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

N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide (PubChem CID 20900141) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide
PubChem CID20900141
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC NameN-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)c(C)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1
InChIInChI=1S/C29H28N4O4S/c1-16-5-8-21(11-17(16)2)31-25(35)15-38-29-24-12-23-20(14-34)13-30-18(3)26(23)37-28(24)32-27(33-29)19-6-9-22(36-4)10-7-19/h5-11,13,34H,12,14-15H2,1-4H3,(H,31,35)
InChIKeyQAGAMCZKZRKXLA-UHFFFAOYSA-N
XLogP5.39
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-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-(4-methoxyphenyl)acetamide
CID 18559772
2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-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-(3-methoxyphenyl)acetamide
CID 18559771
2-[[5-(4-chlorophenyl)-11-(hydroxymethyl)-14-methyl-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-(4-methylphenyl)acetamide
CID 18559924
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
N-(4-fluorophenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide
CID 20900119
2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-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-(4-propan-2-ylphenyl)acetamide
CID 18559843
2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-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 20900108
2-[[5-(4-chlorophenyl)-11-(hydroxymethyl)-14-methyl-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-methylphenyl)acetamide
CID 20900167
2-[[5-(2-chlorophenyl)-11-(hydroxymethyl)-14-methyl-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-(4-methylphenyl)acetamide
CID 2151772
2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-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 20900161
[7-[(3-methoxyphenyl)methylsulfanyl]-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-11-yl]methanol
CID 18559275
N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 2151577

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide (CID 20900141) is N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide is COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)c(C)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide?
The InChIKey is QAGAMCZKZRKXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-16-5-8-21(11-17(16)2)31-25(35)15-38-29-24-12-23-20(14-34)13-30-18(3)26(23)37-28(24)32-27(33-29)19-6-9-22(36-4)10-7-19/h5-11,13,34H,12,14-15H2,1-4H3,(H,31,35).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide has a molecular weight of 528.63 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 20900141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).