(3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione

C18H22N2O2 — CID 15305445

IUPAC(3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione
SMILESCC1(C)CCCN2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]21
InChIInChI=1S/C18H22N2O2/c1-18(2)9-6-10-19-11-13-14(15(18)19)17(22)20(16(13)21)12-7-4-3-5-8-12/h3-5,7-8,13-15H,6,9-11H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyDTWAICOGMMGNNF-RBSFLKMASA-N
MW298.39 g/mol
LogP2.30
Rot. Bonds1

About (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione

(3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 15305445) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

Compound Name(3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione
PubChem CID15305445
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione
SMILESCC1(C)CCCN2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]21
InChIInChI=1S/C18H22N2O2/c1-18(2)9-6-10-19-11-13-14(15(18)19)17(22)20(16(13)21)12-7-4-3-5-8-12/h3-5,7-8,13-15H,6,9-11H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyDTWAICOGMMGNNF-RBSFLKMASA-N
XLogP2.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione with MolForge

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Related Compounds

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2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
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CID 100871293
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CID 15305455
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ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione?
The IUPAC name of (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione (CID 15305445) is (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione.
What is the SMILES notation for (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione?
The canonical SMILES for (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione is CC1(C)CCCN2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]21.
What is the InChIKey of (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione?
The InChIKey is DTWAICOGMMGNNF-RBSFLKMASA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2)9-6-10-19-11-13-14(15(18)19)17(22)20(16(13)21)12-7-4-3-5-8-12/h3-5,7-8,13-15H,6,9-11H2,1-2H3/t13-,14-,15-/m1/s1.
What are the key properties of (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione?
(3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 298.39 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 15305445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).