3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one

C15H18NO2+ — CID 7036582

IUPAC3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1[C@@H]1[NH2+]CCc2ccccc21
InChIInChI=1S/C15H17NO2/c17-12-6-3-7-13(18)14(12)15-11-5-2-1-4-10(11)8-9-16-15/h1-2,4-5,15-17H,3,6-9H2/p+1/t15-/m1/s1
InChIKeyICRXRMSBNBVACL-OAHLLOKOSA-O
MW244.31 g/mol
LogP1.41
Rot. Bonds1

About 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one

3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one (PubChem CID 7036582) has the molecular formula C15H18NO2+ and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one
PubChem CID7036582
Molecular FormulaC15H18NO2+
Molecular Weight244.31 g/mol
Exact Mass244.13
IUPAC Name3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1[C@@H]1[NH2+]CCc2ccccc21
InChIInChI=1S/C15H17NO2/c17-12-6-3-7-13(18)14(12)15-11-5-2-1-4-10(11)8-9-16-15/h1-2,4-5,15-17H,3,6-9H2/p+1/t15-/m1/s1
InChIKeyICRXRMSBNBVACL-OAHLLOKOSA-O
XLogP1.41
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidine-2,4-dione
CID 7447427
(4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 7075377
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one
CID 7441666
(4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 11872312
(4R,5S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 11872316
(4S,5S)-5-(furan-2-yl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 11872314
2-[(9R)-2-fluoro-9H-xanthen-9-yl]-3-hydroxycyclohex-2-en-1-one
CID 7325092
(4bR,9bS)-4b,6,7,8,9b,10-hexahydroindeno[1,2-b][1]benzofuran-9-one
CID 15527247
2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione
CID 6924140
5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one
CID 7070334
N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide
CID 6936223
2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
CID 171976153

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one (CID 7036582) is 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one is O=C1CCCC(O)=C1[C@@H]1[NH2+]CCc2ccccc21.
What is the InChIKey of 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one?
The InChIKey is ICRXRMSBNBVACL-OAHLLOKOSA-O. The full InChI is InChI=1S/C15H17NO2/c17-12-6-3-7-13(18)14(12)15-11-5-2-1-4-10(11)8-9-16-15/h1-2,4-5,15-17H,3,6-9H2/p+1/t15-/m1/s1.
What are the key properties of 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one?
3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one has a molecular weight of 244.31 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 7036582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).