6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid

C112H102Cl6N6O14 — CID 160839626

About 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid

6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid (PubChem CID 160839626) has the molecular formula C112H102Cl6N6O14 and a molecular weight of 1968.79 g/mol. Its IUPAC name is 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid
• PubChem CID: 160839626
• Molecular Formula: C112H102Cl6N6O14
• Molecular Weight: 1968.79 g/mol
• Exact Mass: 1964.56
• IUPAC Name: 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid
• SMILES: CCOC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1cc(C)c(Cl)c(Cl)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1cccc(C)c1)=C2.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)cc(Cl)c1Cl.Cc1cc(CC2=Cc3nccc(C(=O)OCOC(=O)C(C)(C)C)c3C2)ccc1Cl.Cc1cccc(CC2=Cc3nccc(C(=O)O)c3C2)c1
• InChI: InChI=1S/C23H24ClNO4.C19H18ClNO2.C18H15Cl2NO2.C18H17NO2.C17H13Cl2NO2.C17H15NO2/c1-14-9-15(5-6-19(14)24)10-16-11-18-17(7-8-25-20(18)12-16)21(26)28-13-29-22(27)23(2,3)4;1-3-23-19(22)15-6-7-21-18-11-14(10-16(15)18)9-13-4-5-17(20)12(2)8-13;1-10-5-11(8-15(19)17(10)20)6-12-7-14-13(18(22)23-2)3-4-21-16(14)9-12;1-12-4-3-5-13(8-12)9-14-10-16-15(18(20)21-2)6-7-19-17(16)11-14;1-9-4-10(7-14(18)16(9)19)5-11-6-13-12(17(21)22)2-3-20-15(13)8-11;1-11-3-2-4-12(7-11)8-13-9-15-14(17(19)20)5-6-18-16(15)10-13/h5-9,12H,10-11,13H2,1-4H3;4-8,11H,3,9-10H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;3-8,11H,9-10H2,1-2H3;2-4,7-8H,5-6H2,1H3,(H,21,22);2-7,10H,8-9H2,1H3,(H,19,20)
• InChIKey: SHVWLRBAPAXMKK-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 283.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.79
LogP ≤ 5	25.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid?

The IUPAC name of 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid (CID 160839626) is 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid.

What is the SMILES notation for 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid?

The canonical SMILES for 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid is CCOC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1cc(C)c(Cl)c(Cl)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1cccc(C)c1)=C2.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)cc(Cl)c1Cl.Cc1cc(CC2=Cc3nccc(C(=O)OCOC(=O)C(C)(C)C)c3C2)ccc1Cl.Cc1cccc(CC2=Cc3nccc(C(=O)O)c3C2)c1.

What is the InChIKey of 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid?

The InChIKey is SHVWLRBAPAXMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4.C19H18ClNO2.C18H15Cl2NO2.C18H17NO2.C17H13Cl2NO2.C17H15NO2/c1-14-9-15(5-6-19(14)24)10-16-11-18-17(7-8-25-20(18)12-16)21(26)28-13-29-22(27)23(2,3)4;1-3-23-19(22)15-6-7-21-18-11-14(10-16(15)18)9-13-4-5-17(20)12(2)8-13;1-10-5-11(8-15(19)17(10)20)6-12-7-14-13(18(22)23-2)3-4-21-16(14)9-12;1-12-4-3-5-13(8-12)9-14-10-16-15(18(20)21-2)6-7-19-17(16)11-14;1-9-4-10(7-14(18)16(9)19)5-11-6-13-12(17(21)22)2-3-20-15(13)8-11;1-11-3-2-4-12(7-11)8-13-9-15-14(17(19)20)5-6-18-16(15)10-13/h5-9,12H,10-11,13H2,1-4H3;4-8,11H,3,9-10H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;3-8,11H,9-10H2,1-2H3;2-4,7-8H,5-6H2,1H3,(H,21,22);2-7,10H,8-9H2,1H3,(H,19,20).

What are the key properties of 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid?

6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid has a molecular weight of 1968.79 g/mol, XLogP of 25.20, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;2,2-dimethylpropanoyloxymethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;ethyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3,4-dichloro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid is sourced from PubChem (CID 160839626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).