(3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H22N2O4 — CID 70171233

IUPAC(3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOC1=CC(C(=O)N2CCCC2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C20H22N2O4/c1-26-14-11-15(18(23)21-9-5-6-10-21)17-16(12-14)19(24)22(20(17)25)13-7-3-2-4-8-13/h2-4,7-8,11,15-17H,5-6,9-10,12H2,1H3/t15?,16-,17-/m0/s1
InChIKeyMVENELPRWVXJMX-BSOSBYQFSA-N
MW354.41 g/mol
LogP1.96
Rot. Bonds3

About (3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 70171233) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID70171233
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOC1=CC(C(=O)N2CCCC2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C20H22N2O4/c1-26-14-11-15(18(23)21-9-5-6-10-21)17-16(12-14)19(24)22(20(17)25)13-7-3-2-4-8-13/h2-4,7-8,11,15-17H,5-6,9-10,12H2,1H3/t15?,16-,17-/m0/s1
InChIKeyMVENELPRWVXJMX-BSOSBYQFSA-N
XLogP1.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 70171233) is (3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COC1=CC(C(=O)N2CCCC2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MVENELPRWVXJMX-BSOSBYQFSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-26-14-11-15(18(23)21-9-5-6-10-21)17-16(12-14)19(24)22(20(17)25)13-7-3-2-4-8-13/h2-4,7-8,11,15-17H,5-6,9-10,12H2,1H3/t15?,16-,17-/m0/s1.
What are the key properties of (3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 354.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 70171233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).