(3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C26H27N3O3 — CID 51523005

IUPAC(3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCN=C1c1ccccc1
InChIInChI=1S/C26H27N3O3/c30-24-20-13-7-8-14-21(20)25(31)29(24)22(17-18-9-3-1-4-10-18)26(32)28-16-15-27-23(28)19-11-5-2-6-12-19/h1-6,9-12,20-22H,7-8,13-17H2/t20-,21-,22-/m0/s1
InChIKeyDZHDHAJSPBXVPP-FKBYEOEOSA-N
MW429.52 g/mol
LogP3.06
Rot. Bonds5

About (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 51523005) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID51523005
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCN=C1c1ccccc1
InChIInChI=1S/C26H27N3O3/c30-24-20-13-7-8-14-21(20)25(31)29(24)22(17-18-9-3-1-4-10-18)26(32)28-16-15-27-23(28)19-11-5-2-6-12-19/h1-6,9-12,20-22H,7-8,13-17H2/t20-,21-,22-/m0/s1
InChIKeyDZHDHAJSPBXVPP-FKBYEOEOSA-N
XLogP3.06
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 51523005) is (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCN=C1c1ccccc1.
What is the InChIKey of (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is DZHDHAJSPBXVPP-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-24-20-13-7-8-14-21(20)25(31)29(24)22(17-18-9-3-1-4-10-18)26(32)28-16-15-27-23(28)19-11-5-2-6-12-19/h1-6,9-12,20-22H,7-8,13-17H2/t20-,21-,22-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 429.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 51523005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).