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

C19H22N2O2 — CID 119340090

IUPAC3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCN)C(c1ccccc1)C2
InChIInChI=1S/C19H22N2O2/c1-23-17-8-7-15-12-18(14-5-3-2-4-6-14)21(13-16(15)11-17)19(22)9-10-20/h2-8,11,18H,9-10,12-13,20H2,1H3
InChIKeyKCBRHQWGMDOSSX-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.67
Rot. Bonds4

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

3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 119340090) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID119340090
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCN)C(c1ccccc1)C2
InChIInChI=1S/C19H22N2O2/c1-23-17-8-7-15-12-18(14-5-3-2-4-6-14)21(13-16(15)11-17)19(22)9-10-20/h2-8,11,18H,9-10,12-13,20H2,1H3
InChIKeyKCBRHQWGMDOSSX-UHFFFAOYSA-N
XLogP2.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120563732
1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119812460
[5-(aminomethyl)furan-3-yl]-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 126795243
3-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 119163734
4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119344880
(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
7-methoxy-3-phenyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 119932291
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120796500
1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 124608135
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 119340090) is 3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is COc1ccc2c(c1)CN(C(=O)CCN)C(c1ccccc1)C2.
What is the InChIKey of 3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is KCBRHQWGMDOSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-23-17-8-7-15-12-18(14-5-3-2-4-6-14)21(13-16(15)11-17)19(22)9-10-20/h2-8,11,18H,9-10,12-13,20H2,1H3.
What are the key properties of 3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 119340090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).