(4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one

C21H20N4O3 — CID 11872313

IUPAC(4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccco2)[C@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21
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/t15?,19-,20-/m0/s1
InChIKeyHNMKGYDXVKLMFB-FIRGRZAASA-N
MW376.42 g/mol
LogP2.87
Rot. Bonds3

About (4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one

(4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one (PubChem CID 11872313) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
PubChem CID11872313
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccco2)[C@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21
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/t15?,19-,20-/m0/s1
InChIKeyHNMKGYDXVKLMFB-FIRGRZAASA-N
XLogP2.87
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The IUPAC name of (4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one (CID 11872313) is (4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for (4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one is O=C1CC(c2ccco2)[C@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21.
What is the InChIKey of (4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The InChIKey is HNMKGYDXVKLMFB-FIRGRZAASA-N. 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/t15?,19-,20-/m0/s1.
What are the key properties of (4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
(4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one has a molecular weight of 376.42 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 11872313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).