2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid

C23H23N3O2 — CID 118420967

IUPAC2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNC2CCc3c(CCc4ccccc4)ccnc32)c1
InChIInChI=1S/C23H23N3O2/c27-23(28)18-11-12-24-19(14-18)15-26-21-9-8-20-17(10-13-25-22(20)21)7-6-16-4-2-1-3-5-16/h1-5,10-14,21,26H,6-9,15H2,(H,27,28)
InChIKeyWARLLHMOZXZBPY-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.74
Rot. Bonds7

About 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid

2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 118420967) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid
PubChem CID118420967
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNC2CCc3c(CCc4ccccc4)ccnc32)c1
InChIInChI=1S/C23H23N3O2/c27-23(28)18-11-12-24-19(14-18)15-26-21-9-8-20-17(10-13-25-22(20)21)7-6-16-4-2-1-3-5-16/h1-5,10-14,21,26H,6-9,15H2,(H,27,28)
InChIKeyWARLLHMOZXZBPY-UHFFFAOYSA-N
XLogP3.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

2-[2-[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]ethyl]pyridine-4-carboxylic acid
CID 158494780
2-[(cyclopropanecarbonylamino)methyl]pyridine-4-carboxylic acid
CID 112532887
2-[[2-(1-benzylpyrrolidin-2-yl)ethylamino]methyl]pyridine-4-carboxylic acid
CID 90093151
2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325102
2-[[(4-hydroxycyclohexyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 104966797
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid
CID 115560835
2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114325153
2-oxo-3-[4-(2-phenylethyl)-2-pyridinyl]propanoic acid
CID 90991624
2-[[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324081
2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 103064162

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid (CID 118420967) is 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CNC2CCc3c(CCc4ccccc4)ccnc32)c1.
What is the InChIKey of 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is WARLLHMOZXZBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-23(28)18-11-12-24-19(14-18)15-26-21-9-8-20-17(10-13-25-22(20)21)7-6-16-4-2-1-3-5-16/h1-5,10-14,21,26H,6-9,15H2,(H,27,28).
What are the key properties of 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid?
2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 373.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 118420967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).