4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one

C21H26N2O2 — CID 120563732

IUPAC4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCC(C)N)C(c1ccccc1)C2
InChIInChI=1S/C21H26N2O2/c1-15(22)8-11-21(24)23-14-18-12-19(25-2)10-9-17(18)13-20(23)16-6-4-3-5-7-16/h3-7,9-10,12,15,20H,8,11,13-14,22H2,1-2H3
InChIKeyLFTMRIWOIYLRJL-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.45
Rot. Bonds5

About 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one

4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one (PubChem CID 120563732) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one.

Molecular Properties

Compound Name4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
PubChem CID120563732
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCC(C)N)C(c1ccccc1)C2
InChIInChI=1S/C21H26N2O2/c1-15(22)8-11-21(24)23-14-18-12-19(25-2)10-9-17(18)13-20(23)16-6-4-3-5-7-16/h3-7,9-10,12,15,20H,8,11,13-14,22H2,1-2H3
InChIKeyLFTMRIWOIYLRJL-UHFFFAOYSA-N
XLogP3.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one with MolForge

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Related Compounds

3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119340090
1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119812460
3-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 119163734
[5-(aminomethyl)furan-3-yl]-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 126795243
(4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 126778682
2-[3-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]acetamide
CID 126800421
4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119344880
4-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)pentan-1-one
CID 120561708
4-amino-1-(3-phenylthiomorpholin-4-yl)pentan-1-one
CID 120559857
7-methoxy-3-phenyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 119932291
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylacetamide
CID 99782007

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The IUPAC name of 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one (CID 120563732) is 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one.
What is the SMILES notation for 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The canonical SMILES for 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one is COc1ccc2c(c1)CN(C(=O)CCC(C)N)C(c1ccccc1)C2.
What is the InChIKey of 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The InChIKey is LFTMRIWOIYLRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15(22)8-11-21(24)23-14-18-12-19(25-2)10-9-17(18)13-20(23)16-6-4-3-5-7-16/h3-7,9-10,12,15,20H,8,11,13-14,22H2,1-2H3.
What are the key properties of 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one has a molecular weight of 338.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one is sourced from PubChem (CID 120563732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).