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

C21H24N4O2 — CID 125416880

IUPAC2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1Cc1nc2ccncc2[nH]1
InChIInChI=1S/C21H24N4O2/c26-21(27)11-16-7-9-25(13-15-4-2-1-3-5-15)14-17(16)10-20-23-18-6-8-22-12-19(18)24-20/h1-6,8,12,16-17H,7,9-11,13-14H2,(H,23,24)(H,26,27)/t16-,17-/m0/s1
InChIKeyCEYUSBXGBCJWFZ-IRXDYDNUSA-N
MW364.45 g/mol
LogP3.11
Rot. Bonds6

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

2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid (PubChem CID 125416880) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
PubChem CID125416880
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1Cc1nc2ccncc2[nH]1
InChIInChI=1S/C21H24N4O2/c26-21(27)11-16-7-9-25(13-15-4-2-1-3-5-15)14-17(16)10-20-23-18-6-8-22-12-19(18)24-20/h1-6,8,12,16-17H,7,9-11,13-14H2,(H,23,24)(H,26,27)/t16-,17-/m0/s1
InChIKeyCEYUSBXGBCJWFZ-IRXDYDNUSA-N
XLogP3.11
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid (CID 125416880) is 2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1Cc1nc2ccncc2[nH]1.
What is the InChIKey of 2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
The InChIKey is CEYUSBXGBCJWFZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-21(27)11-16-7-9-25(13-15-4-2-1-3-5-15)14-17(16)10-20-23-18-6-8-22-12-19(18)24-20/h1-6,8,12,16-17H,7,9-11,13-14H2,(H,23,24)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid has a molecular weight of 364.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 125416880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).