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

C23H29N3O2 — CID 76684618

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one
SMILESCc1ccc(N2CCN(CC(O)CN3CCc4ccccc4C3)C(=O)C2)cc1
InChIInChI=1S/C23H29N3O2/c1-18-6-8-21(9-7-18)25-12-13-26(23(28)17-25)16-22(27)15-24-11-10-19-4-2-3-5-20(19)14-24/h2-9,22,27H,10-17H2,1H3
InChIKeyYFCBHXHGYRQPBM-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.06
Rot. Bonds5

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one (PubChem CID 76684618) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one
PubChem CID76684618
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one
SMILESCc1ccc(N2CCN(CC(O)CN3CCc4ccccc4C3)C(=O)C2)cc1
InChIInChI=1S/C23H29N3O2/c1-18-6-8-21(9-7-18)25-12-13-26(23(28)17-25)16-22(27)15-24-11-10-19-4-2-3-5-20(19)14-24/h2-9,22,27H,10-17H2,1H3
InChIKeyYFCBHXHGYRQPBM-UHFFFAOYSA-N
XLogP2.06
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one (CID 76684618) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one is Cc1ccc(N2CCN(CC(O)CN3CCc4ccccc4C3)C(=O)C2)cc1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one?
The InChIKey is YFCBHXHGYRQPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-18-6-8-21(9-7-18)25-12-13-26(23(28)17-25)16-22(27)15-24-11-10-19-4-2-3-5-20(19)14-24/h2-9,22,27H,10-17H2,1H3.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one has a molecular weight of 379.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one is sourced from PubChem (CID 76684618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).