4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid

C24H23ClN2O2 — CID 74220912

IUPAC4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C24H23ClN2O2/c25-18-6-2-5-17(14-18)22-15-23(20-7-3-8-21(20)27-22)26-19-12-10-16(11-13-19)4-1-9-24(28)29/h2,5-6,10-15H,1,3-4,7-9H2,(H,26,27)(H,28,29)
InChIKeyAQNQSNFUROPDKT-UHFFFAOYSA-N
MW406.91 g/mol
LogP6.04
Rot. Bonds7

About 4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid

4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid (PubChem CID 74220912) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid
PubChem CID74220912
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C24H23ClN2O2/c25-18-6-2-5-17(14-18)22-15-23(20-7-3-8-21(20)27-22)26-19-12-10-16(11-13-19)4-1-9-24(28)29/h2,5-6,10-15H,1,3-4,7-9H2,(H,26,27)(H,28,29)
InChIKeyAQNQSNFUROPDKT-UHFFFAOYSA-N
XLogP6.04
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid (CID 74220912) is 4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid is O=C(O)CCCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid?
The InChIKey is AQNQSNFUROPDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c25-18-6-2-5-17(14-18)22-15-23(20-7-3-8-21(20)27-22)26-19-12-10-16(11-13-19)4-1-9-24(28)29/h2,5-6,10-15H,1,3-4,7-9H2,(H,26,27)(H,28,29).
What are the key properties of 4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid?
4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid has a molecular weight of 406.91 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 74220912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).