1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol

C34H46N4OS — CID 167511164

IUPAC1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol
SMILESCCC1CCc2sc(C3CCC(N4CC(C)(O)C4)CC3)c(C)c2C(C(C)C)=C1c1cn2ncnc2c2c1CCC2
InChIInChI=1S/C34H46N4OS/c1-6-22-12-15-28-30(21(4)32(40-28)23-10-13-24(14-11-23)37-17-34(5,39)18-37)29(20(2)3)31(22)27-16-38-33(35-19-36-38)26-9-7-8-25(26)27/h16,19-20,22-24,39H,6-15,17-18H2,1-5H3
InChIKeyCEZAHXSLEIWEET-UHFFFAOYSA-N
MW558.84 g/mol
LogP7.22
Rot. Bonds5

About 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol

1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol (PubChem CID 167511164) has the molecular formula C34H46N4OS and a molecular weight of 558.84 g/mol. Its IUPAC name is 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol
PubChem CID167511164
Molecular FormulaC34H46N4OS
Molecular Weight558.84 g/mol
Exact Mass558.34
IUPAC Name1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol
SMILESCCC1CCc2sc(C3CCC(N4CC(C)(O)C4)CC3)c(C)c2C(C(C)C)=C1c1cn2ncnc2c2c1CCC2
InChIInChI=1S/C34H46N4OS/c1-6-22-12-15-28-30(21(4)32(40-28)23-10-13-24(14-11-23)37-17-34(5,39)18-37)29(20(2)3)31(22)27-16-38-33(35-19-36-38)26-9-7-8-25(26)27/h16,19-20,22-24,39H,6-15,17-18H2,1-5H3
InChIKeyCEZAHXSLEIWEET-UHFFFAOYSA-N
XLogP7.22
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol with MolForge

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Related Compounds

3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol
CID 167511315
6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide
CID 166052395
2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole
CID 167511229
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167611222
2-[5-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167511243
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 166052423
[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone
CID 167511289
N-methyl-N-piperidin-4-yl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 167511210
4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide
CID 166052629
2-[(3R,5S)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-6-azabicyclo[3.2.2]nonan-6-yl]acetamide
CID 167217489
2-cyclohexyl-3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167700981
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-2-spiro[3.3]heptan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167679677

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol (CID 167511164) is 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol is CCC1CCc2sc(C3CCC(N4CC(C)(O)C4)CC3)c(C)c2C(C(C)C)=C1c1cn2ncnc2c2c1CCC2.
What is the InChIKey of 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol?
The InChIKey is CEZAHXSLEIWEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4OS/c1-6-22-12-15-28-30(21(4)32(40-28)23-10-13-24(14-11-23)37-17-34(5,39)18-37)29(20(2)3)31(22)27-16-38-33(35-19-36-38)26-9-7-8-25(26)27/h16,19-20,22-24,39H,6-15,17-18H2,1-5H3.
What are the key properties of 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol?
1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol has a molecular weight of 558.84 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 167511164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).