4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

C23H24N4O3 — CID 22879029

IUPAC4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3C[C@H](O)CN32)cc1
InChIInChI=1S/C23H24N4O3/c24-21(25)15-8-6-14(7-9-15)20-19-18(17-10-16(28)12-26(17)20)22(29)27(23(19)30)11-13-4-2-1-3-5-13/h1-9,16-20,28H,10-12H2,(H3,24,25)/t16-,17+,18+,19+,20+/m0/s1
InChIKeyLNNPHAOLGZKIQR-OMQSBVIBSA-N
MW404.47 g/mol
LogP1.26
Rot. Bonds4

About 4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (PubChem CID 22879029) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
PubChem CID22879029
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3C[C@H](O)CN32)cc1
InChIInChI=1S/C23H24N4O3/c24-21(25)15-8-6-14(7-9-15)20-19-18(17-10-16(28)12-26(17)20)22(29)27(23(19)30)11-13-4-2-1-3-5-13/h1-9,16-20,28H,10-12H2,(H3,24,25)/t16-,17+,18+,19+,20+/m0/s1
InChIKeyLNNPHAOLGZKIQR-OMQSBVIBSA-N
XLogP1.26
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide;hydrochloride
CID 22879036
4-[(3aS,4R,9aS,9bR)-2-benzyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizin-4-yl]benzenecarboximidamide
CID 101055143
4-[(3aS,4R,7S,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-7-phenylmethoxy-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 11203945
4-[(3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide;hydrochloride
CID 122194800
4-[(3aR,4S,8aR,8bS)-2-benzhydryl-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 102246034
[[4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]phenyl]-aminomethylidene]azanium
CID 5288257
4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 62133576
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide
CID 85095103
4-[(1S,3aR,4S,8bS)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 101256536
(1S,2S,6R,7S,8S,9R)-4-benzyl-8-bromo-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98068854
4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 73346624

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The IUPAC name of 4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (CID 22879029) is 4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The canonical SMILES for 4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3C[C@H](O)CN32)cc1.
What is the InChIKey of 4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The InChIKey is LNNPHAOLGZKIQR-OMQSBVIBSA-N. The full InChI is InChI=1S/C23H24N4O3/c24-21(25)15-8-6-14(7-9-15)20-19-18(17-10-16(28)12-26(17)20)22(29)27(23(19)30)11-13-4-2-1-3-5-13/h1-9,16-20,28H,10-12H2,(H3,24,25)/t16-,17+,18+,19+,20+/m0/s1.
What are the key properties of 4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide has a molecular weight of 404.47 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 22879029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).