2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid

C20H28N4O3 — CID 162801491

IUPAC2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
SMILESCCCCCC(=O)N1CCC(CC(=O)O)C(Cc2nc3ccncc3[nH]2)C1
InChIInChI=1S/C20H28N4O3/c1-2-3-4-5-19(25)24-9-7-14(11-20(26)27)15(13-24)10-18-22-16-6-8-21-12-17(16)23-18/h6,8,12,14-15H,2-5,7,9-11,13H2,1H3,(H,22,23)(H,26,27)
InChIKeyAZOYDRNSZTYOAJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.02
Rot. Bonds8

About 2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid

2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid (PubChem CID 162801491) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
PubChem CID162801491
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
SMILESCCCCCC(=O)N1CCC(CC(=O)O)C(Cc2nc3ccncc3[nH]2)C1
InChIInChI=1S/C20H28N4O3/c1-2-3-4-5-19(25)24-9-7-14(11-20(26)27)15(13-24)10-18-22-16-6-8-21-12-17(16)23-18/h6,8,12,14-15H,2-5,7,9-11,13H2,1H3,(H,22,23)(H,26,27)
InChIKeyAZOYDRNSZTYOAJ-UHFFFAOYSA-N
XLogP3.02
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417991
2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
CID 125417985
2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 125417903
2-[1-hexanoyl-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 163006073
2-[1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 162799904
2-[1-(cyclohexylmethyl)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 162799488
2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800121
2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125418079
2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800056
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192
2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 162815057
2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162832400

Frequently Asked Questions

What is the IUPAC name of 2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid (CID 162801491) is 2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid is CCCCCC(=O)N1CCC(CC(=O)O)C(Cc2nc3ccncc3[nH]2)C1.
What is the InChIKey of 2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
The InChIKey is AZOYDRNSZTYOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-2-3-4-5-19(25)24-9-7-14(11-20(26)27)15(13-24)10-18-22-16-6-8-21-12-17(16)23-18/h6,8,12,14-15H,2-5,7,9-11,13H2,1H3,(H,22,23)(H,26,27).
What are the key properties of 2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid has a molecular weight of 372.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 162801491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).