(3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

C18H23N3O3 — CID 91916022

IUPAC(3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCCCNC(=O)N1C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H23N3O3/c1-2-9-19-18(24)20-11-14-15(12-20)17(23)21(16(14)22)10-8-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,19,24)/t14-,15+
InChIKeyLHGFFAZSLCDRGW-GASCZTMLSA-N
MW329.40 g/mol
LogP1.27
Rot. Bonds5

About (3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

(3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 91916022) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID91916022
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCCCNC(=O)N1C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H23N3O3/c1-2-9-19-18(24)20-11-14-15(12-20)17(23)21(16(14)22)10-8-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,19,24)/t14-,15+
InChIKeyLHGFFAZSLCDRGW-GASCZTMLSA-N
XLogP1.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (CID 91916022) is (3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is CCCNC(=O)N1C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is LHGFFAZSLCDRGW-GASCZTMLSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-9-19-18(24)20-11-14-15(12-20)17(23)21(16(14)22)10-8-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,19,24)/t14-,15+.
What are the key properties of (3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
(3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4,6-dioxo-5-(2-phenylethyl)-N-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 91916022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).