ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate

C24H20Cl2N2O3 — CID 134840662

IUPACethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(C#CCO)ccc1-2
InChIInChI=1S/C24H20Cl2N2O3/c1-2-31-24(30)22-19-7-3-6-16-13-15(5-4-12-29)8-10-18(16)23(19)28(27-22)21-11-9-17(25)14-20(21)26/h8-11,13-14,29H,2-3,6-7,12H2,1H3
InChIKeyGNAALJORDGDWKG-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.86
Rot. Bonds3

About ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate

ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate (PubChem CID 134840662) has the molecular formula C24H20Cl2N2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate
PubChem CID134840662
Molecular FormulaC24H20Cl2N2O3
Molecular Weight455.34 g/mol
Exact Mass454.09
IUPAC Nameethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(C#CCO)ccc1-2
InChIInChI=1S/C24H20Cl2N2O3/c1-2-31-24(30)22-19-7-3-6-16-13-15(5-4-12-29)8-10-18(16)23(19)28(27-22)21-11-9-17(25)14-20(21)26/h8-11,13-14,29H,2-3,6-7,12H2,1H3
InChIKeyGNAALJORDGDWKG-UHFFFAOYSA-N
XLogP4.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate with MolForge

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Related Compounds

3-(2,4-dichlorophenyl)-12-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylic acid
CID 11567228
ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
CID 91402425
ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
CID 58882521
12-chloro-N-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
CID 11548078
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
1-(2,4-dichlorophenyl)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 45380504
12-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
CID 46896277
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 122198481
5-[4-(3-aminoprop-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232507
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate (CID 134840662) is ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(C#CCO)ccc1-2.
What is the InChIKey of ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate?
The InChIKey is GNAALJORDGDWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3/c1-2-31-24(30)22-19-7-3-6-16-13-15(5-4-12-29)8-10-18(16)23(19)28(27-22)21-11-9-17(25)14-20(21)26/h8-11,13-14,29H,2-3,6-7,12H2,1H3.
What are the key properties of ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate?
ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate has a molecular weight of 455.34 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 134840662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).