4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide

C25H31N3O3 — CID 25216819

IUPAC4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C25H31N3O3/c1-18(2)26-24(29)19-5-7-21(8-6-19)31-22-9-10-23-20(17-22)11-14-28(25(23)30)16-15-27-12-3-4-13-27/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,26,29)
InChIKeyKLLMUIDJDQXKHM-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.71
Rot. Bonds7

About 4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide

4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide (PubChem CID 25216819) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide
PubChem CID25216819
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C25H31N3O3/c1-18(2)26-24(29)19-5-7-21(8-6-19)31-22-9-10-23-20(17-22)11-14-28(25(23)30)16-15-27-12-3-4-13-27/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,26,29)
InChIKeyKLLMUIDJDQXKHM-UHFFFAOYSA-N
XLogP3.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride
CID 69084721
methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
CID 25217766
N-[(2R)-1-methoxypropan-2-yl]-1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindole-5-carboxamide
CID 95894024
N-[(2S)-1-methoxypropan-2-yl]-1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindole-5-carboxamide
CID 95894023
6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane
CID 143778307
ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
CID 142784107
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide
CID 57463575
4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide
CID 25221423
N-[1-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propan-2-yl]acetamide
CID 57280943
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 20608527

Frequently Asked Questions

What is the IUPAC name of 4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide (CID 25216819) is 4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.
What is the InChIKey of 4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide?
The InChIKey is KLLMUIDJDQXKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(2)26-24(29)19-5-7-21(8-6-19)31-22-9-10-23-20(17-22)11-14-28(25(23)30)16-15-27-12-3-4-13-27/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,26,29).
What are the key properties of 4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide?
4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide has a molecular weight of 421.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide is sourced from PubChem (CID 25216819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).