2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide

C26H34N4O2 — CID 149112027

IUPAC2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2cc(C(=O)NCCCN3CCc4ccccc4C3)ccn2)CC1
InChIInChI=1S/C26H34N4O2/c1-20(31)30-15-8-21(9-16-30)17-25-18-23(7-12-27-25)26(32)28-11-4-13-29-14-10-22-5-2-3-6-24(22)19-29/h2-3,5-7,12,18,21H,4,8-11,13-17,19H2,1H3,(H,28,32)
InChIKeyQXLGMFPDFXJJHW-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.06
Rot. Bonds7

About 2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide

2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide (PubChem CID 149112027) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
PubChem CID149112027
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2cc(C(=O)NCCCN3CCc4ccccc4C3)ccn2)CC1
InChIInChI=1S/C26H34N4O2/c1-20(31)30-15-8-21(9-16-30)17-25-18-23(7-12-27-25)26(32)28-11-4-13-29-14-10-22-5-2-3-6-24(22)19-29/h2-3,5-7,12,18,21H,4,8-11,13-17,19H2,1H3,(H,28,32)
InChIKeyQXLGMFPDFXJJHW-UHFFFAOYSA-N
XLogP3.06
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
CID 90245998
2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 157316700
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide
CID 152996960
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 55611520
3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
CID 166898141

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide (CID 149112027) is 2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide is CC(=O)N1CCC(Cc2cc(C(=O)NCCCN3CCc4ccccc4C3)ccn2)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide?
The InChIKey is QXLGMFPDFXJJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-20(31)30-15-8-21(9-16-30)17-25-18-23(7-12-27-25)26(32)28-11-4-13-29-14-10-22-5-2-3-6-24(22)19-29/h2-3,5-7,12,18,21H,4,8-11,13-17,19H2,1H3,(H,28,32).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide?
2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 149112027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).