1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one

C24H32N4O2 — CID 76684828

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one
SMILESCN(C)c1ccccc1N1CCN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)C1
InChIInChI=1S/C24H32N4O2/c1-25(2)22-9-5-6-10-23(22)27-13-14-28(24(30)18-27)17-21(29)16-26-12-11-19-7-3-4-8-20(19)15-26/h3-10,21,29H,11-18H2,1-2H3/t21-/m1/s1
InChIKeyWNSPQXUSWKZUCQ-OAQYLSRUSA-N
MW408.55 g/mol
LogP1.82
Rot. Bonds6

About 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one (PubChem CID 76684828) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one
PubChem CID76684828
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one
SMILESCN(C)c1ccccc1N1CCN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)C1
InChIInChI=1S/C24H32N4O2/c1-25(2)22-9-5-6-10-23(22)27-13-14-28(24(30)18-27)17-21(29)16-26-12-11-19-7-3-4-8-20(19)15-26/h3-10,21,29H,11-18H2,1-2H3/t21-/m1/s1
InChIKeyWNSPQXUSWKZUCQ-OAQYLSRUSA-N
XLogP1.82
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-methylanilino)ethanone
CID 2389159
1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(3-morpholinophenyl)piperazin-2-one
CID 75593268
4-(3-chlorophenyl)-1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)piperazin-2-one
CID 76684522
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-fluorophenyl)piperazin-2-one
CID 76684523
4-(4-chlorophenyl)-1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)piperazin-2-one
CID 76684524
4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
CID 76684526
1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(p-tolyl)piperazin-2-one
CID 76684618
(R)-1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(phenylamino)pyridin-2(1H)-one
CID 76684720
1-(2,3-dihydroxypropyl)-7,7-dimethyl-6,7-dihydro-1H,5H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 90469181
Antibacterial agent 74
CID 90469308
4-(2-Hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
CID 123735043
4-anilino-1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one
CID 134152430

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one (CID 76684828) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one.
What is the SMILES notation for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one is CN(C)c1ccccc1N1CCN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)C1.
What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one?
The InChIKey is WNSPQXUSWKZUCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-25(2)22-9-5-6-10-23(22)27-13-14-28(24(30)18-27)17-21(29)16-26-12-11-19-7-3-4-8-20(19)15-26/h3-10,21,29H,11-18H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one has a molecular weight of 408.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one is sourced from PubChem (CID 76684828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).