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

C17H25N3O2 — CID 76684826

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
SMILESCN1CCN(CC(O)CN2CCc3ccccc3C2)C(=O)C1
InChIInChI=1S/C17H25N3O2/c1-18-8-9-20(17(22)13-18)12-16(21)11-19-7-6-14-4-2-3-5-15(14)10-19/h2-5,16,21H,6-13H2,1H3
InChIKeySVZKIGMIDKRMFU-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.18
Rot. Bonds4

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one (PubChem CID 76684826) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
PubChem CID76684826
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
SMILESCN1CCN(CC(O)CN2CCc3ccccc3C2)C(=O)C1
InChIInChI=1S/C17H25N3O2/c1-18-8-9-20(17(22)13-18)12-16(21)11-19-7-6-14-4-2-3-5-15(14)10-19/h2-5,16,21H,6-13H2,1H3
InChIKeySVZKIGMIDKRMFU-UHFFFAOYSA-N
XLogP0.18
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
1-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]piperidin-2-one
CID 139437746
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-propan-2-yl-2-pyridinyl)methyl]imidazolidin-2-one
CID 139526842
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90241538
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
CID 111439886
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
CID 139468047
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one
CID 170395380
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 111116480
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazol-2-one
CID 139513783
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
CID 56802797

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one (CID 76684826) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one is CN1CCN(CC(O)CN2CCc3ccccc3C2)C(=O)C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one?
The InChIKey is SVZKIGMIDKRMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-18-8-9-20(17(22)13-18)12-16(21)11-19-7-6-14-4-2-3-5-15(14)10-19/h2-5,16,21H,6-13H2,1H3.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one has a molecular weight of 303.41 g/mol, XLogP of 0.18, 4 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-methylpiperazin-2-one is sourced from PubChem (CID 76684826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).