(3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione

C23H23NO4 — CID 122388994

IUPAC(3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
SMILESCOc1ccc(N2C(=O)[C@]3(C)C(O)=CC(=O)C[C@H]3C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C23H23NO4/c1-23-16(12-18(25)14-21(23)26)13-20(15-6-4-3-5-7-15)24(22(23)27)17-8-10-19(28-2)11-9-17/h3-11,14,16,20,26H,12-13H2,1-2H3/t16-,20-,23-/m0/s1
InChIKeyQMPIPNDICJZPCC-GRWTVWFQSA-N
MW377.44 g/mol
LogP4.21
Rot. Bonds3

About (3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione

(3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione (PubChem CID 122388994) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione.

Molecular Properties

Compound Name(3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
PubChem CID122388994
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
SMILESCOc1ccc(N2C(=O)[C@]3(C)C(O)=CC(=O)C[C@H]3C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C23H23NO4/c1-23-16(12-18(25)14-21(23)26)13-20(15-6-4-3-5-7-15)24(22(23)27)17-8-10-19(28-2)11-9-17/h3-11,14,16,20,26H,12-13H2,1-2H3/t16-,20-,23-/m0/s1
InChIKeyQMPIPNDICJZPCC-GRWTVWFQSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The IUPAC name of (3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione (CID 122388994) is (3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione.
What is the SMILES notation for (3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The canonical SMILES for (3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione is COc1ccc(N2C(=O)[C@]3(C)C(O)=CC(=O)C[C@H]3C[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The InChIKey is QMPIPNDICJZPCC-GRWTVWFQSA-N. The full InChI is InChI=1S/C23H23NO4/c1-23-16(12-18(25)14-21(23)26)13-20(15-6-4-3-5-7-15)24(22(23)27)17-8-10-19(28-2)11-9-17/h3-11,14,16,20,26H,12-13H2,1-2H3/t16-,20-,23-/m0/s1.
What are the key properties of (3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
(3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione has a molecular weight of 377.44 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8aS)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione is sourced from PubChem (CID 122388994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).