1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone

C23H22N2O2 — CID 70665372

IUPAC1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCNC3)c1
InChIInChI=1S/C23H22N2O2/c1-16(26)17-7-8-23(27-15-21-4-2-3-10-25-21)22(13-17)19-5-6-20-14-24-11-9-18(20)12-19/h2-8,10,12-13,24H,9,11,14-15H2,1H3
InChIKeyUHMIDCKSJQAVRH-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.18
Rot. Bonds5

About 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone

1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone (PubChem CID 70665372) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone
PubChem CID70665372
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCNC3)c1
InChIInChI=1S/C23H22N2O2/c1-16(26)17-7-8-23(27-15-21-4-2-3-10-25-21)22(13-17)19-5-6-20-14-24-11-9-18(20)12-19/h2-8,10,12-13,24H,9,11,14-15H2,1H3
InChIKeyUHMIDCKSJQAVRH-UHFFFAOYSA-N
XLogP4.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone with MolForge

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Related Compounds

Tirbanibulin
CID 23635314
N-(3-(ethylcarbamoyl) benzyl)-6H-isochromeno [3,4-c] pyridine-8-carboxamide
CID 129159093
(S)-7-methoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414336
(S)-7-ethoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414397
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
N-Cyclopropyl-4-methyl-3-(4-(1-methylethoxy)-7-isoquinolinyl)benzamide
CID 25130181
6-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 86566735
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444
US9914740, VIII-8
CID 121363547
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
CID 121363564

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone (CID 70665372) is 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone is CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCNC3)c1.
What is the InChIKey of 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone?
The InChIKey is UHMIDCKSJQAVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-16(26)17-7-8-23(27-15-21-4-2-3-10-25-21)22(13-17)19-5-6-20-14-24-11-9-18(20)12-19/h2-8,10,12-13,24H,9,11,14-15H2,1H3.
What are the key properties of 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone?
1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone has a molecular weight of 358.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridin-2-ylmethoxy)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]ethanone is sourced from PubChem (CID 70665372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).