6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate

C113H102Cl6N6O16 — CID 161231220

IUPAC6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate
SMILESCCOc1cc(CC2=Cc3nccc(C(=O)O)c3C2)ccc1Cl.CCOc1cc(CC2=Cc3nccc(C(=O)OC)c3C2)ccc1Cl.COC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(OCC3CC3)c1)=C2.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)ccc1Cl.O=C(O)c1ccnc2c1CC(Cc1ccc(Cl)c(OCC3CC3)c1)=C2
InChIInChI=1S/C21H20ClNO3.C20H18ClNO3.C19H18ClNO3.C18H16ClNO3.C18H16ClNO2.C17H14ClNO2/c1-25-21(24)16-6-7-23-19-10-15(9-17(16)19)8-14-4-5-18(22)20(11-14)26-12-13-2-3-13;21-17-4-3-13(10-19(17)25-11-12-1-2-12)7-14-8-16-15(20(23)24)5-6-22-18(16)9-14;1-3-24-18-11-12(4-5-16(18)20)8-13-9-15-14(19(22)23-2)6-7-21-17(15)10-13;1-2-23-17-10-11(3-4-15(17)19)7-12-8-14-13(18(21)22)5-6-20-16(14)9-12;1-11-7-12(3-4-16(11)19)8-13-9-15-14(18(21)22-2)5-6-20-17(15)10-13;1-10-6-11(2-3-15(10)18)7-12-8-14-13(17(20)21)4-5-19-16(14)9-12/h4-7,10-11,13H,2-3,8-9,12H2,1H3;3-6,9-10,12H,1-2,7-8,11H2,(H,23,24);4-7,10-11H,3,8-9H2,1-2H3;3-6,9-10H,2,7-8H2,1H3,(H,21,22);3-7,10H,8-9H2,1-2H3;2-6,9H,7-8H2,1H3,(H,20,21)
InChIKeyUYTSYMAMLMNPIW-UHFFFAOYSA-N
MW2012.80 g/mol
LogP24.95
Rot. Bonds28

About 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate

6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate (PubChem CID 161231220) has the molecular formula C113H102Cl6N6O16 and a molecular weight of 2012.80 g/mol. Its IUPAC name is 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate.

Molecular Properties

Compound Name6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate
PubChem CID161231220
Molecular FormulaC113H102Cl6N6O16
Molecular Weight2012.80 g/mol
Exact Mass2008.55
IUPAC Name6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate
SMILESCCOc1cc(CC2=Cc3nccc(C(=O)O)c3C2)ccc1Cl.CCOc1cc(CC2=Cc3nccc(C(=O)OC)c3C2)ccc1Cl.COC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(OCC3CC3)c1)=C2.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)ccc1Cl.O=C(O)c1ccnc2c1CC(Cc1ccc(Cl)c(OCC3CC3)c1)=C2
InChIInChI=1S/C21H20ClNO3.C20H18ClNO3.C19H18ClNO3.C18H16ClNO3.C18H16ClNO2.C17H14ClNO2/c1-25-21(24)16-6-7-23-19-10-15(9-17(16)19)8-14-4-5-18(22)20(11-14)26-12-13-2-3-13;21-17-4-3-13(10-19(17)25-11-12-1-2-12)7-14-8-16-15(20(23)24)5-6-22-18(16)9-14;1-3-24-18-11-12(4-5-16(18)20)8-13-9-15-14(19(22)23-2)6-7-21-17(15)10-13;1-2-23-17-10-11(3-4-15(17)19)7-12-8-14-13(18(21)22)5-6-20-16(14)9-12;1-11-7-12(3-4-16(11)19)8-13-9-15-14(18(21)22-2)5-6-20-17(15)10-13;1-10-6-11(2-3-15(10)18)7-12-8-14-13(17(20)21)4-5-19-16(14)9-12/h4-7,10-11,13H,2-3,8-9,12H2,1H3;3-6,9-10,12H,1-2,7-8,11H2,(H,23,24);4-7,10-11H,3,8-9H2,1-2H3;3-6,9-10H,2,7-8H2,1H3,(H,21,22);3-7,10H,8-9H2,1-2H3;2-6,9H,7-8H2,1H3,(H,20,21)
InChIKeyUYTSYMAMLMNPIW-UHFFFAOYSA-N
XLogP24.95
TPSA305.06 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002012.80
LogP ≤ 524.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate?
The IUPAC name of 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate (CID 161231220) is 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate.
What is the SMILES notation for 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate?
The canonical SMILES for 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate is CCOc1cc(CC2=Cc3nccc(C(=O)O)c3C2)ccc1Cl.CCOc1cc(CC2=Cc3nccc(C(=O)OC)c3C2)ccc1Cl.COC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(OCC3CC3)c1)=C2.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)ccc1Cl.O=C(O)c1ccnc2c1CC(Cc1ccc(Cl)c(OCC3CC3)c1)=C2.
What is the InChIKey of 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate?
The InChIKey is UYTSYMAMLMNPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3.C20H18ClNO3.C19H18ClNO3.C18H16ClNO3.C18H16ClNO2.C17H14ClNO2/c1-25-21(24)16-6-7-23-19-10-15(9-17(16)19)8-14-4-5-18(22)20(11-14)26-12-13-2-3-13;21-17-4-3-13(10-19(17)25-11-12-1-2-12)7-14-8-16-15(20(23)24)5-6-22-18(16)9-14;1-3-24-18-11-12(4-5-16(18)20)8-13-9-15-14(19(22)23-2)6-7-21-17(15)10-13;1-2-23-17-10-11(3-4-15(17)19)7-12-8-14-13(18(21)22)5-6-20-16(14)9-12;1-11-7-12(3-4-16(11)19)8-13-9-15-14(18(21)22-2)5-6-20-17(15)10-13;1-10-6-11(2-3-15(10)18)7-12-8-14-13(17(20)21)4-5-19-16(14)9-12/h4-7,10-11,13H,2-3,8-9,12H2,1H3;3-6,9-10,12H,1-2,7-8,11H2,(H,23,24);4-7,10-11H,3,8-9H2,1-2H3;3-6,9-10H,2,7-8H2,1H3,(H,21,22);3-7,10H,8-9H2,1-2H3;2-6,9H,7-8H2,1H3,(H,20,21).
What are the key properties of 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate?
6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate has a molecular weight of 2012.80 g/mol, XLogP of 24.95, 28 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[[4-chloro-3-(cyclopropylmethoxy)phenyl]methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-ethoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate is sourced from PubChem (CID 161231220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).