1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid

C23H34N2O4 — CID 172913158

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid
SMILESCC(C)(C(=O)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1)c1ccccc1.O=CO
InChIInChI=1S/C22H32N2O2.CH2O2/c1-22(2,18-8-4-3-5-9-18)21(26)24-14-16-12-19(23-10-6-7-11-23)20(25)13-17(16)15-24;2-1-3/h3-5,8-9,16-17,19-20,25H,6-7,10-15H2,1-2H3;1H,(H,2,3)/t16-,17+,19-,20-;/m1./s1
InChIKeyWUZKORMCWALWPR-FSGHUTCMSA-N
MW402.54 g/mol
LogP2.36
Rot. Bonds3

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid (PubChem CID 172913158) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid
PubChem CID172913158
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid
SMILESCC(C)(C(=O)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1)c1ccccc1.O=CO
InChIInChI=1S/C22H32N2O2.CH2O2/c1-22(2,18-8-4-3-5-9-18)21(26)24-14-16-12-19(23-10-6-7-11-23)20(25)13-17(16)15-24;2-1-3/h3-5,8-9,16-17,19-20,25H,6-7,10-15H2,1-2H3;1H,(H,2,3)/t16-,17+,19-,20-;/m1./s1
InChIKeyWUZKORMCWALWPR-FSGHUTCMSA-N
XLogP2.36
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid 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 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid (CID 172913158) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid is CC(C)(C(=O)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1)c1ccccc1.O=CO.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid?
The InChIKey is WUZKORMCWALWPR-FSGHUTCMSA-N. The full InChI is InChI=1S/C22H32N2O2.CH2O2/c1-22(2,18-8-4-3-5-9-18)21(26)24-14-16-12-19(23-10-6-7-11-23)20(25)13-17(16)15-24;2-1-3/h3-5,8-9,16-17,19-20,25H,6-7,10-15H2,1-2H3;1H,(H,2,3)/t16-,17+,19-,20-;/m1./s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid has a molecular weight of 402.54 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid is sourced from PubChem (CID 172913158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).