4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

C24H26N4O3 — CID 5494448

IUPAC4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C24H26N4O3/c25-23(26)16-6-4-15(5-7-16)22-21-17(18-2-1-9-28(18)22)12-27(24(21)29)11-14-3-8-19-20(10-14)31-13-30-19/h3-8,10,17-18,21-22H,1-2,9,11-13H2,(H3,25,26)/t17-,18-,21-,22-/m0/s1
InChIKeySKCDSYMZIRETKE-GPHNJDIKSA-N
MW418.50 g/mol
LogP2.49
Rot. Bonds4

About 4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (PubChem CID 5494448) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
PubChem CID5494448
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C24H26N4O3/c25-23(26)16-6-4-15(5-7-16)22-21-17(18-2-1-9-28(18)22)12-27(24(21)29)11-14-3-8-19-20(10-14)31-13-30-19/h3-8,10,17-18,21-22H,1-2,9,11-13H2,(H3,25,26)/t17-,18-,21-,22-/m0/s1
InChIKeySKCDSYMZIRETKE-GPHNJDIKSA-N
XLogP2.49
TPSA91.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The IUPAC name of 4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (CID 5494448) is 4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The canonical SMILES for 4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@H]3[C@@H]3CCCN32)cc1.
What is the InChIKey of 4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The InChIKey is SKCDSYMZIRETKE-GPHNJDIKSA-N. The full InChI is InChI=1S/C24H26N4O3/c25-23(26)16-6-4-15(5-7-16)22-21-17(18-2-1-9-28(18)22)12-27(24(21)29)11-14-3-8-19-20(10-14)31-13-30-19/h3-8,10,17-18,21-22H,1-2,9,11-13H2,(H3,25,26)/t17-,18-,21-,22-/m0/s1.
What are the key properties of 4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide has a molecular weight of 418.50 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 5494448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).