(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

C21H21N4O3+ — CID 11872316

IUPAC(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
SMILESO=C1C[C@H](c2ccco2)[C@@H](n2cncn2)C(O)=C1[C@H]1[NH2+]CCc2ccccc21
InChIInChI=1S/C21H20N4O3/c26-16-10-15(17-6-3-9-28-17)20(25-12-22-11-24-25)21(27)18(16)19-14-5-2-1-4-13(14)7-8-23-19/h1-6,9,11-12,15,19-20,23,27H,7-8,10H2/p+1/t15-,19+,20-/m1/s1
InChIKeyHNMKGYDXVKLMFB-UIAACRFSSA-O
MW377.42 g/mol
LogP1.84
Rot. Bonds3

About (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

(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 (PubChem CID 11872316) has the molecular formula C21H21N4O3+ and a molecular weight of 377.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11872316
Molecular FormulaC21H21N4O3+
Molecular Weight377.42 g/mol
Exact Mass377.16
IUPAC Name(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
SMILESO=C1C[C@H](c2ccco2)[C@@H](n2cncn2)C(O)=C1[C@H]1[NH2+]CCc2ccccc21
InChIInChI=1S/C21H20N4O3/c26-16-10-15(17-6-3-9-28-17)20(25-12-22-11-24-25)21(27)18(16)19-14-5-2-1-4-13(14)7-8-23-19/h1-6,9,11-12,15,19-20,23,27H,7-8,10H2/p+1/t15-,19+,20-/m1/s1
InChIKeyHNMKGYDXVKLMFB-UIAACRFSSA-O
XLogP1.84
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@H](c2ccco2)[C@@H](n2cncn2)C(O)=C1[C@H]1[NH2+]CCc2ccccc21.
What is the InChIKey of (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?
The InChIKey is HNMKGYDXVKLMFB-UIAACRFSSA-O. The full InChI is InChI=1S/C21H20N4O3/c26-16-10-15(17-6-3-9-28-17)20(25-12-22-11-24-25)21(27)18(16)19-14-5-2-1-4-13(14)7-8-23-19/h1-6,9,11-12,15,19-20,23,27H,7-8,10H2/p+1/t15-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11872316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).