(4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one

C21H28N2O3 — CID 96544219

IUPAC(4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-22-18(24)13-17(19(22)15-7-3-2-4-8-15)20(25)23-12-11-21(26)10-6-5-9-16(21)14-23/h2-4,7-8,16-17,19,26H,5-6,9-14H2,1H3/t16-,17-,19-,21-/m0/s1
InChIKeyREZBKXLWJJWOSH-VKRLORBYSA-N
MW356.47 g/mol
LogP2.36
Rot. Bonds2

About (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one

(4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one (PubChem CID 96544219) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
PubChem CID96544219
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-22-18(24)13-17(19(22)15-7-3-2-4-8-15)20(25)23-12-11-21(26)10-6-5-9-16(21)14-23/h2-4,7-8,16-17,19,26H,5-6,9-14H2,1H3/t16-,17-,19-,21-/m0/s1
InChIKeyREZBKXLWJJWOSH-VKRLORBYSA-N
XLogP2.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one (CID 96544219) is (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one is CN1C(=O)C[C@H](C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)[C@@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one?
The InChIKey is REZBKXLWJJWOSH-VKRLORBYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-22-18(24)13-17(19(22)15-7-3-2-4-8-15)20(25)23-12-11-21(26)10-6-5-9-16(21)14-23/h2-4,7-8,16-17,19,26H,5-6,9-14H2,1H3/t16-,17-,19-,21-/m0/s1.
What are the key properties of (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one?
(4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one has a molecular weight of 356.47 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 96544219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).