[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone

C21H24N2O2 — CID 4264806

IUPAC[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1Cc1ccc(O)cc1)N1CCCC1
InChIInChI=1S/C21H24N2O2/c24-19-9-7-16(8-10-19)14-23-15-18-6-2-1-5-17(18)13-20(23)21(25)22-11-3-4-12-22/h1-2,5-10,20,24H,3-4,11-15H2
InChIKeyVHERDSXZVHJWMV-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.94
Rot. Bonds3

About [2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone

[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 4264806) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is [2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID4264806
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1Cc1ccc(O)cc1)N1CCCC1
InChIInChI=1S/C21H24N2O2/c24-19-9-7-16(8-10-19)14-23-15-18-6-2-1-5-17(18)13-20(23)21(25)22-11-3-4-12-22/h1-2,5-10,20,24H,3-4,11-15H2
InChIKeyVHERDSXZVHJWMV-UHFFFAOYSA-N
XLogP2.94
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
CID 4546211
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 4593673
N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 30282878
N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 51952777
N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362628
[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 119929953
[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 120750800
[2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 51362810
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692
(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99930615
2-[(4-hydroxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51361981
pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 47039341

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone (CID 4264806) is [2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone is O=C(C1Cc2ccccc2CN1Cc1ccc(O)cc1)N1CCCC1.
What is the InChIKey of [2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VHERDSXZVHJWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-19-9-7-16(8-10-19)14-23-15-18-6-2-1-5-17(18)13-20(23)21(25)22-11-3-4-12-22/h1-2,5-10,20,24H,3-4,11-15H2.
What are the key properties of [2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 336.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 4264806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).