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

C26H30N4O3 — CID 5326921

IUPAC4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-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@H](CC)[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C26H30N4O3/c1-2-18-22-19-4-3-11-29(19)24(16-6-8-17(9-7-16)25(27)28)23(22)26(31)30(18)13-15-5-10-20-21(12-15)33-14-32-20/h5-10,12,18-19,22-24H,2-4,11,13-14H2,1H3,(H3,27,28)/t18-,19+,22+,23+,24+/m1/s1
InChIKeyRCAUWWFTOCHSJH-KEXZDOINSA-N
MW446.55 g/mol
LogP3.27
Rot. Bonds5

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

4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (PubChem CID 5326921) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
PubChem CID5326921
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-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@H](CC)[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C26H30N4O3/c1-2-18-22-19-4-3-11-29(19)24(16-6-8-17(9-7-16)25(27)28)23(22)26(31)30(18)13-15-5-10-20-21(12-15)33-14-32-20/h5-10,12,18-19,22-24H,2-4,11,13-14H2,1H3,(H3,27,28)/t18-,19+,22+,23+,24+/m1/s1
InChIKeyRCAUWWFTOCHSJH-KEXZDOINSA-N
XLogP3.27
TPSA91.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.27
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-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The IUPAC name of 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (CID 5326921) is 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-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-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The canonical SMILES for 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-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@H](CC)[C@H]3[C@@H]3CCCN32)cc1.
What is the InChIKey of 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The InChIKey is RCAUWWFTOCHSJH-KEXZDOINSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-2-18-22-19-4-3-11-29(19)24(16-6-8-17(9-7-16)25(27)28)23(22)26(31)30(18)13-15-5-10-20-21(12-15)33-14-32-20/h5-10,12,18-19,22-24H,2-4,11,13-14H2,1H3,(H3,27,28)/t18-,19+,22+,23+,24+/m1/s1.
What are the key properties of 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide has a molecular weight of 446.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 5326921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).