methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride

C23H21Cl2NO2 — CID 159596067

IUPACmethyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.Cl
InChIInChI=1S/C23H20ClNO2.ClH/c1-27-23(26)16-10-8-15(9-11-16)12-18-14-22(17-4-2-5-19(24)13-17)25-21-7-3-6-20(18)21;/h2,4-5,8-11,13-14H,3,6-7,12H2,1H3;1H
InChIKeyHVIDYIAIOLJRDK-UHFFFAOYSA-N
MW414.33 g/mol
LogP5.69
Rot. Bonds4

About methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride

methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride (PubChem CID 159596067) has the molecular formula C23H21Cl2NO2 and a molecular weight of 414.33 g/mol. Its IUPAC name is methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride
PubChem CID159596067
Molecular FormulaC23H21Cl2NO2
Molecular Weight414.33 g/mol
Exact Mass413.09
IUPAC Namemethyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.Cl
InChIInChI=1S/C23H20ClNO2.ClH/c1-27-23(26)16-10-8-15(9-11-16)12-18-14-22(17-4-2-5-19(24)13-17)25-21-7-3-6-20(18)21;/h2,4-5,8-11,13-14H,3,6-7,12H2,1H3;1H
InChIKeyHVIDYIAIOLJRDK-UHFFFAOYSA-N
XLogP5.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride (CID 159596067) is methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride is COC(=O)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.Cl.
What is the InChIKey of methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride?
The InChIKey is HVIDYIAIOLJRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO2.ClH/c1-27-23(26)16-10-8-15(9-11-16)12-18-14-22(17-4-2-5-19(24)13-17)25-21-7-3-6-20(18)21;/h2,4-5,8-11,13-14H,3,6-7,12H2,1H3;1H.
What are the key properties of methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride?
methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride has a molecular weight of 414.33 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 159596067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).