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

C24H30N6O2 — CID 162674356

IUPACmethyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc3c(N4CCC(N5CCN(C)CC5)CC4)nccc3[nH]2)c1
InChIInChI=1S/C24H30N6O2/c1-28-12-14-29(15-13-28)19-7-10-30(11-8-19)23-21-20(6-9-25-23)26-22(27-21)17-4-3-5-18(16-17)24(31)32-2/h3-6,9,16,19H,7-8,10-15H2,1-2H3,(H,26,27)
InChIKeyBOCFIKFGVGCQAR-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.63
Rot. Bonds4

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

methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate (PubChem CID 162674356) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate
PubChem CID162674356
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Namemethyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc3c(N4CCC(N5CCN(C)CC5)CC4)nccc3[nH]2)c1
InChIInChI=1S/C24H30N6O2/c1-28-12-14-29(15-13-28)19-7-10-30(11-8-19)23-21-20(6-9-25-23)26-22(27-21)17-4-3-5-18(16-17)24(31)32-2/h3-6,9,16,19H,7-8,10-15H2,1-2H3,(H,26,27)
InChIKeyBOCFIKFGVGCQAR-UHFFFAOYSA-N
XLogP2.63
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate?
The IUPAC name of methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate (CID 162674356) is methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate is COC(=O)c1cccc(-c2nc3c(N4CCC(N5CCN(C)CC5)CC4)nccc3[nH]2)c1.
What is the InChIKey of methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate?
The InChIKey is BOCFIKFGVGCQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-28-12-14-29(15-13-28)19-7-10-30(11-8-19)23-21-20(6-9-25-23)26-22(27-21)17-4-3-5-18(16-17)24(31)32-2/h3-6,9,16,19H,7-8,10-15H2,1-2H3,(H,26,27).
What are the key properties of methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate?
methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate has a molecular weight of 434.54 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzoate is sourced from PubChem (CID 162674356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).