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

C20H28N4O2 — CID 125418549

IUPAC2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C2CCCCC2)C[C@@H]1Cc1nc2ccncc2[nH]1
InChIInChI=1S/C20H28N4O2/c25-20(26)11-14-7-9-24(16-4-2-1-3-5-16)13-15(14)10-19-22-17-6-8-21-12-18(17)23-19/h6,8,12,14-16H,1-5,7,9-11,13H2,(H,22,23)(H,25,26)/t14-,15-/m0/s1
InChIKeyVCYZFSVEBCSKFO-GJZGRUSLSA-N
MW356.47 g/mol
LogP3.25
Rot. Bonds5

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

2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid (PubChem CID 125418549) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
PubChem CID125418549
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C2CCCCC2)C[C@@H]1Cc1nc2ccncc2[nH]1
InChIInChI=1S/C20H28N4O2/c25-20(26)11-14-7-9-24(16-4-2-1-3-5-16)13-15(14)10-19-22-17-6-8-21-12-18(17)23-19/h6,8,12,14-16H,1-5,7,9-11,13H2,(H,22,23)(H,25,26)/t14-,15-/m0/s1
InChIKeyVCYZFSVEBCSKFO-GJZGRUSLSA-N
XLogP3.25
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.25
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-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid (CID 125418549) is 2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C2CCCCC2)C[C@@H]1Cc1nc2ccncc2[nH]1.
What is the InChIKey of 2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
The InChIKey is VCYZFSVEBCSKFO-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H28N4O2/c25-20(26)11-14-7-9-24(16-4-2-1-3-5-16)13-15(14)10-19-22-17-6-8-21-12-18(17)23-19/h6,8,12,14-16H,1-5,7,9-11,13H2,(H,22,23)(H,25,26)/t14-,15-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid has a molecular weight of 356.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 125418549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).