1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea

C17H23N3O3 — CID 91812735

IUPAC1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
SMILESCC(=O)N1CCc2ccc(NC(=O)NCC3CCCO3)cc2C1
InChIInChI=1S/C17H23N3O3/c1-12(21)20-7-6-13-4-5-15(9-14(13)11-20)19-17(22)18-10-16-3-2-8-23-16/h4-5,9,16H,2-3,6-8,10-11H2,1H3,(H2,18,19,22)
InChIKeyAXEQPTRFWDMCHZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.89
Rot. Bonds3

About 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea

1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea (PubChem CID 91812735) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
PubChem CID91812735
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
SMILESCC(=O)N1CCc2ccc(NC(=O)NCC3CCCO3)cc2C1
InChIInChI=1S/C17H23N3O3/c1-12(21)20-7-6-13-4-5-15(9-14(13)11-20)19-17(22)18-10-16-3-2-8-23-16/h4-5,9,16H,2-3,6-8,10-11H2,1H3,(H2,18,19,22)
InChIKeyAXEQPTRFWDMCHZ-UHFFFAOYSA-N
XLogP1.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
CID 91812701
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942823
2-hydroxy-4-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 61191613
1-(oxolan-2-ylmethyl)-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 91812719
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-[4-(methanesulfonamido)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 108875185
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94167086
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
CID 16942824
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47223543
1-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylphenyl)urea
CID 60572820
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119690413
1-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94783824

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea (CID 91812735) is 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea is CC(=O)N1CCc2ccc(NC(=O)NCC3CCCO3)cc2C1.
What is the InChIKey of 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea?
The InChIKey is AXEQPTRFWDMCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(21)20-7-6-13-4-5-15(9-14(13)11-20)19-17(22)18-10-16-3-2-8-23-16/h4-5,9,16H,2-3,6-8,10-11H2,1H3,(H2,18,19,22).
What are the key properties of 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea?
1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea has a molecular weight of 317.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 91812735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).