5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one

C18H21NO2 — CID 149214838

IUPAC5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(CC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C18H21NO2/c20-17-7-3-4-14(10-17)11-18(21)13-19-9-8-15-5-1-2-6-16(15)12-19/h1-7,18,21H,8-13H2
InChIKeyXHHGHGDOBARTPV-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.25
Rot. Bonds4

About 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one

5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one (PubChem CID 149214838) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one
PubChem CID149214838
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(CC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C18H21NO2/c20-17-7-3-4-14(10-17)11-18(21)13-19-9-8-15-5-1-2-6-16(15)12-19/h1-7,18,21H,8-13H2
InChIKeyXHHGHGDOBARTPV-UHFFFAOYSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
(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]-4-methylpiperazin-2-one
CID 76684826
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-quinazoline-2,4-dione
CID 42956978
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazol-2-one
CID 139513783
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one
CID 47556817
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
CID 134334488

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one (CID 149214838) is 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one is O=C1C=CC=C(CC(O)CN2CCc3ccccc3C2)C1.
What is the InChIKey of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one?
The InChIKey is XHHGHGDOBARTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c20-17-7-3-4-14(10-17)11-18(21)13-19-9-8-15-5-1-2-6-16(15)12-19/h1-7,18,21H,8-13H2.
What are the key properties of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one?
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one has a molecular weight of 283.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 149214838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).