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

C24H24N4O3 — CID 7075506

IUPAC(4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C([C@H]3NCCc4ccccc43)=C(O)[C@H]2n2cncn2)cc1
InChIInChI=1S/C24H24N4O3/c1-31-17-8-6-16(7-9-17)19-12-20(29)21(24(30)23(19)28-14-25-13-27-28)22-18-5-3-2-4-15(18)10-11-26-22/h2-9,13-14,19,22-23,26,30H,10-12H2,1H3/t19-,22-,23-/m0/s1
InChIKeyDSUPBOWGYAQECD-VJBMBRPKSA-N
MW416.48 g/mol
LogP3.28
Rot. Bonds4

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

(4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one (PubChem CID 7075506) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-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,5S)-3-hydroxy-5-(4-methoxyphenyl)-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
PubChem CID7075506
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C([C@H]3NCCc4ccccc43)=C(O)[C@H]2n2cncn2)cc1
InChIInChI=1S/C24H24N4O3/c1-31-17-8-6-16(7-9-17)19-12-20(29)21(24(30)23(19)28-14-25-13-27-28)22-18-5-3-2-4-15(18)10-11-26-22/h2-9,13-14,19,22-23,26,30H,10-12H2,1H3/t19-,22-,23-/m0/s1
InChIKeyDSUPBOWGYAQECD-VJBMBRPKSA-N
XLogP3.28
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-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,5S)-3-hydroxy-5-(4-methoxyphenyl)-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one (CID 7075506) is (4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-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,5S)-3-hydroxy-5-(4-methoxyphenyl)-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,5S)-3-hydroxy-5-(4-methoxyphenyl)-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one is COc1ccc([C@@H]2CC(=O)C([C@H]3NCCc4ccccc43)=C(O)[C@H]2n2cncn2)cc1.
What is the InChIKey of (4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The InChIKey is DSUPBOWGYAQECD-VJBMBRPKSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-31-17-8-6-16(7-9-17)19-12-20(29)21(24(30)23(19)28-14-25-13-27-28)22-18-5-3-2-4-15(18)10-11-26-22/h2-9,13-14,19,22-23,26,30H,10-12H2,1H3/t19-,22-,23-/m0/s1.
What are the key properties of (4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
(4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-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 416.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-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 7075506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).