(3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C24H21N3O2 — CID 11895084

IUPAC(3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1CCCN1[C@@H]2c1ccc2ccccc2n1
InChIInChI=1S/C24H21N3O2/c28-23-20-19-11-6-14-26(19)22(18-13-12-15-7-4-5-10-17(15)25-18)21(20)24(29)27(23)16-8-2-1-3-9-16/h1-5,7-10,12-13,19-22H,6,11,14H2/t19-,20+,21+,22+/m0/s1
InChIKeyRKOONEMLJYTHIL-DXBBTUNJSA-N
MW383.45 g/mol
LogP3.56
Rot. Bonds2

About (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

(3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 11895084) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID11895084
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name(3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1CCCN1[C@@H]2c1ccc2ccccc2n1
InChIInChI=1S/C24H21N3O2/c28-23-20-19-11-6-14-26(19)22(18-13-12-15-7-4-5-10-17(15)25-18)21(20)24(29)27(23)16-8-2-1-3-9-16/h1-5,7-10,12-13,19-22H,6,11,14H2/t19-,20+,21+,22+/m0/s1
InChIKeyRKOONEMLJYTHIL-DXBBTUNJSA-N
XLogP3.56
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 11895084) is (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1CCCN1[C@@H]2c1ccc2ccccc2n1.
What is the InChIKey of (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is RKOONEMLJYTHIL-DXBBTUNJSA-N. The full InChI is InChI=1S/C24H21N3O2/c28-23-20-19-11-6-14-26(19)22(18-13-12-15-7-4-5-10-17(15)25-18)21(20)24(29)27(23)16-8-2-1-3-9-16/h1-5,7-10,12-13,19-22H,6,11,14H2/t19-,20+,21+,22+/m0/s1.
What are the key properties of (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 383.45 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 11895084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).