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

C18H27N3O2 — CID 95610855

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
SMILESC[C@H](O)CN1CCN(CC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H27N3O2/c1-15(22)12-19-8-10-20(11-9-19)14-18(23)21-7-6-16-4-2-3-5-17(16)13-21/h2-5,15,22H,6-14H2,1H3/t15-/m0/s1
InChIKeyYBPWERGIVJMPTA-HNNXBMFYSA-N
MW317.43 g/mol
LogP0.57
Rot. Bonds4

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone (PubChem CID 95610855) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
PubChem CID95610855
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
SMILESC[C@H](O)CN1CCN(CC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H27N3O2/c1-15(22)12-19-8-10-20(11-9-19)14-18(23)21-7-6-16-4-2-3-5-17(16)13-21/h2-5,15,22H,6-14H2,1H3/t15-/m0/s1
InChIKeyYBPWERGIVJMPTA-HNNXBMFYSA-N
XLogP0.57
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111113728
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30957291
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
(2R)-N-cyclopropyl-2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 35913843
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol
CID 175834999
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 2364730
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103728470
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111106760

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone (CID 95610855) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone is C[C@H](O)CN1CCN(CC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone?
The InChIKey is YBPWERGIVJMPTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15(22)12-19-8-10-20(11-9-19)14-18(23)21-7-6-16-4-2-3-5-17(16)13-21/h2-5,15,22H,6-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone has a molecular weight of 317.43 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 95610855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).