ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate

C23H30N4O3 — CID 142706187

IUPACethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2c([nH]1)CN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2
InChIInChI=1S/C23H30N4O3/c1-2-30-22(28)14-21-24-19-10-13-27(16-20(19)25-21)23(29)18-8-6-17(7-9-18)15-26-11-4-3-5-12-26/h6-9H,2-5,10-16H2,1H3,(H,24,25)
InChIKeyJRYGYROYYKOPLO-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.70
Rot. Bonds6

About ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate

ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate (PubChem CID 142706187) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate
PubChem CID142706187
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nameethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2c([nH]1)CN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2
InChIInChI=1S/C23H30N4O3/c1-2-30-22(28)14-21-24-19-10-13-27(16-20(19)25-21)23(29)18-8-6-17(7-9-18)15-26-11-4-3-5-12-26/h6-9H,2-5,10-16H2,1H3,(H,24,25)
InChIKeyJRYGYROYYKOPLO-UHFFFAOYSA-N
XLogP2.70
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate with MolForge

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Related Compounds

3-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-quinolin-2-one
CID 135980545
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24550579
ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate
CID 24724324
[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 72911179
[4-[(5-methyltetrazol-1-yl)methyl]phenyl]-[2-(1H-pyrazol-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 77091366
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
6-(4-ethylbenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593730
(3-hydroxyazetidin-1-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 74236555
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 12674338
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate (CID 142706187) is ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate is CCOC(=O)Cc1nc2c([nH]1)CN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2.
What is the InChIKey of ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate?
The InChIKey is JRYGYROYYKOPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-2-30-22(28)14-21-24-19-10-13-27(16-20(19)25-21)23(29)18-8-6-17(7-9-18)15-26-11-4-3-5-12-26/h6-9H,2-5,10-16H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate?
ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate has a molecular weight of 410.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate is sourced from PubChem (CID 142706187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).