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

C24H32N4O2 — CID 76684829

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one
SMILESCN(C)c1ccc(N2CCN(C[C@H](O)CN3CCc4ccccc4C3)C(=O)C2)cc1
InChIInChI=1S/C24H32N4O2/c1-25(2)21-7-9-22(10-8-21)27-13-14-28(24(30)18-27)17-23(29)16-26-12-11-19-5-3-4-6-20(19)15-26/h3-10,23,29H,11-18H2,1-2H3/t23-/m1/s1
InChIKeyZALANRYKEXCLOH-HSZRJFAPSA-N
MW408.55 g/mol
LogP1.82
Rot. Bonds6

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

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one (PubChem CID 76684829) 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-[4-(dimethylamino)phenyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one
PubChem CID76684829
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one
SMILESCN(C)c1ccc(N2CCN(C[C@H](O)CN3CCc4ccccc4C3)C(=O)C2)cc1
InChIInChI=1S/C24H32N4O2/c1-25(2)21-7-9-22(10-8-21)27-13-14-28(24(30)18-27)17-23(29)16-26-12-11-19-5-3-4-6-20(19)15-26/h3-10,23,29H,11-18H2,1-2H3/t23-/m1/s1
InChIKeyZALANRYKEXCLOH-HSZRJFAPSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one (CID 76684829) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one.
What is the SMILES notation for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one is CN(C)c1ccc(N2CCN(C[C@H](O)CN3CCc4ccccc4C3)C(=O)C2)cc1.
What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one?
The InChIKey is ZALANRYKEXCLOH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-25(2)21-7-9-22(10-8-21)27-13-14-28(24(30)18-27)17-23(29)16-26-12-11-19-5-3-4-6-20(19)15-26/h3-10,23,29H,11-18H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(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-[4-(dimethylamino)phenyl]piperazin-2-one is sourced from PubChem (CID 76684829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).