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3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid

C24H30N6O2 — CID 162674721

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid
SMILESCN1CCN(CC2CCN(c3nccc4[nH]c(-c5cccc(C(=O)O)c5)nc34)CC2)CC1
InChIInChI=1S/C24H30N6O2/c1-28-11-13-29(14-12-28)16-17-6-9-30(10-7-17)23-21-20(5-8-25-23)26-22(27-21)18-3-2-4-19(15-18)24(31)32/h2-5,8,15,17H,6-7,9-14,16H2,1H3,(H,26,27)(H,31,32)
InChIKeyVHIPGTYOFJIQAN-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.79
Rot. Bonds5

About 3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid

3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid (PubChem CID 162674721) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid
PubChem CID162674721
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid
SMILESCN1CCN(CC2CCN(c3nccc4[nH]c(-c5cccc(C(=O)O)c5)nc34)CC2)CC1
InChIInChI=1S/C24H30N6O2/c1-28-11-13-29(14-12-28)16-17-6-9-30(10-7-17)23-21-20(5-8-25-23)26-22(27-21)18-3-2-4-19(15-18)24(31)32/h2-5,8,15,17H,6-7,9-14,16H2,1H3,(H,26,27)(H,31,32)
InChIKeyVHIPGTYOFJIQAN-UHFFFAOYSA-N
XLogP2.79
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid?
The IUPAC name of 3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid (CID 162674721) is 3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid is CN1CCN(CC2CCN(c3nccc4[nH]c(-c5cccc(C(=O)O)c5)nc34)CC2)CC1.
What is the InChIKey of 3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid?
The InChIKey is VHIPGTYOFJIQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-28-11-13-29(14-12-28)16-17-6-9-30(10-7-17)23-21-20(5-8-25-23)26-22(27-21)18-3-2-4-19(15-18)24(31)32/h2-5,8,15,17H,6-7,9-14,16H2,1H3,(H,26,27)(H,31,32).
What are the key properties of 3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid?
3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 162674721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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