2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide

C18H25N3O3 — CID 120943234

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)NCC1CNCC1O
InChIInChI=1S/C18H25N3O3/c1-12(22)21-7-6-13-4-2-3-5-15(13)16(21)8-18(24)20-10-14-9-19-11-17(14)23/h2-5,14,16-17,19,23H,6-11H2,1H3,(H,20,24)
InChIKeyJJDYQUYBRFSXIS-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.22
Rot. Bonds4

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide (PubChem CID 120943234) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
PubChem CID120943234
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)NCC1CNCC1O
InChIInChI=1S/C18H25N3O3/c1-12(22)21-7-6-13-4-2-3-5-15(13)16(21)8-18(24)20-10-14-9-19-11-17(14)23/h2-5,14,16-17,19,23H,6-11H2,1H3,(H,20,24)
InChIKeyJJDYQUYBRFSXIS-UHFFFAOYSA-N
XLogP0.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120832144
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 97311343
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-methyl-2-morpholin-4-ylbutyl)acetamide
CID 55519086
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 55428258
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 110002716
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide
CID 55451019

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide (CID 120943234) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)NCC1CNCC1O.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide?
The InChIKey is JJDYQUYBRFSXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(22)21-7-6-13-4-2-3-5-15(13)16(21)8-18(24)20-10-14-9-19-11-17(14)23/h2-5,14,16-17,19,23H,6-11H2,1H3,(H,20,24).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide has a molecular weight of 331.42 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 120943234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).