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

C22H24N4O3 — CID 125417903

IUPAC2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1Cc1nc2ccncc2[nH]1
InChIInChI=1S/C22H24N4O3/c27-21(10-15-4-2-1-3-5-15)26-9-7-16(12-22(28)29)17(14-26)11-20-24-18-6-8-23-13-19(18)25-20/h1-6,8,13,16-17H,7,9-12,14H2,(H,24,25)(H,28,29)/t16-,17-/m0/s1
InChIKeyVCPVZQKFBFFPAM-IRXDYDNUSA-N
MW392.46 g/mol
LogP2.68
Rot. Bonds6

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

2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid (PubChem CID 125417903) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
PubChem CID125417903
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1Cc1nc2ccncc2[nH]1
InChIInChI=1S/C22H24N4O3/c27-21(10-15-4-2-1-3-5-15)26-9-7-16(12-22(28)29)17(14-26)11-20-24-18-6-8-23-13-19(18)25-20/h1-6,8,13,16-17H,7,9-12,14H2,(H,24,25)(H,28,29)/t16-,17-/m0/s1
InChIKeyVCPVZQKFBFFPAM-IRXDYDNUSA-N
XLogP2.68
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
CID 125417985
2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 162815057
2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 162801491
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-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 125418732
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192
2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800121
2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 162799605
2-[1-benzyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799248
2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417991
2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800056

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid (CID 125417903) is 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1Cc1nc2ccncc2[nH]1.
What is the InChIKey of 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The InChIKey is VCPVZQKFBFFPAM-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24N4O3/c27-21(10-15-4-2-1-3-5-15)26-9-7-16(12-22(28)29)17(14-26)11-20-24-18-6-8-23-13-19(18)25-20/h1-6,8,13,16-17H,7,9-12,14H2,(H,24,25)(H,28,29)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid has a molecular weight of 392.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 125417903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).