2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H26N2O2 — CID 59396298

IUPAC2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1cccc2c1C(c1ccccc1)N(C(=O)CNC[C@@H](C)O)CC2
InChIInChI=1S/C21H26N2O2/c1-15-7-6-10-17-11-12-23(19(25)14-22-13-16(2)24)21(20(15)17)18-8-4-3-5-9-18/h3-10,16,21-22,24H,11-14H2,1-2H3/t16-,21?/m1/s1
InChIKeyGUNITUBDZFWCQM-UJONTBEJSA-N
MW338.45 g/mol
LogP2.44
Rot. Bonds5

About 2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 59396298) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID59396298
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1cccc2c1C(c1ccccc1)N(C(=O)CNC[C@@H](C)O)CC2
InChIInChI=1S/C21H26N2O2/c1-15-7-6-10-17-11-12-23(19(25)14-22-13-16(2)24)21(20(15)17)18-8-4-3-5-9-18/h3-10,16,21-22,24H,11-14H2,1-2H3/t16-,21?/m1/s1
InChIKeyGUNITUBDZFWCQM-UJONTBEJSA-N
XLogP2.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 59396298) is 2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1cccc2c1C(c1ccccc1)N(C(=O)CNC[C@@H](C)O)CC2.
What is the InChIKey of 2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is GUNITUBDZFWCQM-UJONTBEJSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-7-6-10-17-11-12-23(19(25)14-22-13-16(2)24)21(20(15)17)18-8-4-3-5-9-18/h3-10,16,21-22,24H,11-14H2,1-2H3/t16-,21?/m1/s1.
What are the key properties of 2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 338.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hydroxypropyl]amino]-1-(8-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 59396298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).