(3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide

C21H25N3O3 — CID 173163662

IUPAC(3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide
SMILESNC(=O)C1[C@@H]2CN(C(=O)c3ccoc3)CC2CN1CCCc1ccccc1
InChIInChI=1S/C21H25N3O3/c22-20(25)19-18-13-24(21(26)16-8-10-27-14-16)12-17(18)11-23(19)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,10,14,17-19H,4,7,9,11-13H2,(H2,22,25)/t17?,18-,19?/m1/s1
InChIKeyOKBSPGOSTLVBNF-JLAWEPINSA-N
MW367.45 g/mol
LogP1.77
Rot. Bonds6

About (3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide

(3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide (PubChem CID 173163662) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide
PubChem CID173163662
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide
SMILESNC(=O)C1[C@@H]2CN(C(=O)c3ccoc3)CC2CN1CCCc1ccccc1
InChIInChI=1S/C21H25N3O3/c22-20(25)19-18-13-24(21(26)16-8-10-27-14-16)12-17(18)11-23(19)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,10,14,17-19H,4,7,9,11-13H2,(H2,22,25)/t17?,18-,19?/m1/s1
InChIKeyOKBSPGOSTLVBNF-JLAWEPINSA-N
XLogP1.77
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide?
The IUPAC name of (3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide (CID 173163662) is (3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide.
What is the SMILES notation for (3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide?
The canonical SMILES for (3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide is NC(=O)C1[C@@H]2CN(C(=O)c3ccoc3)CC2CN1CCCc1ccccc1.
What is the InChIKey of (3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide?
The InChIKey is OKBSPGOSTLVBNF-JLAWEPINSA-N. The full InChI is InChI=1S/C21H25N3O3/c22-20(25)19-18-13-24(21(26)16-8-10-27-14-16)12-17(18)11-23(19)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,10,14,17-19H,4,7,9,11-13H2,(H2,22,25)/t17?,18-,19?/m1/s1.
What are the key properties of (3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide?
(3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(furan-3-carbonyl)-5-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-4-carboxamide is sourced from PubChem (CID 173163662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).