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

C26H31FN4O — CID 101256536

IUPAC4-[(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
SMILES[H]/N=C(\N)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)[C@@H](C(C)C)[C@@H]3C3CCCN32)cc1
InChIInChI=1S/C26H31FN4O/c1-15(2)23-21-20-4-3-13-30(20)24(17-7-9-18(10-8-17)25(28)29)22(21)26(32)31(23)14-16-5-11-19(27)12-6-16/h5-12,15,20-24H,3-4,13-14H2,1-2H3,(H3,28,29)/t20?,21-,22-,23+,24-/m1/s1
InChIKeyTUXQJCGZSSXZQA-NTHVSDAKSA-N
MW434.56 g/mol
LogP3.93
Rot. Bonds5

About 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

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 (PubChem CID 101256536) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID101256536
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name4-[(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
SMILES[H]/N=C(\N)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)[C@@H](C(C)C)[C@@H]3C3CCCN32)cc1
InChIInChI=1S/C26H31FN4O/c1-15(2)23-21-20-4-3-13-30(20)24(17-7-9-18(10-8-17)25(28)29)22(21)26(32)31(23)14-16-5-11-19(27)12-6-16/h5-12,15,20-24H,3-4,13-14H2,1-2H3,(H3,28,29)/t20?,21-,22-,23+,24-/m1/s1
InChIKeyTUXQJCGZSSXZQA-NTHVSDAKSA-N
XLogP3.93
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-[(1R,3aS,4R,8bR)-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]benzonitrile
CID 101256540
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-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
CID 75243797
[[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-[(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-[(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-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarboximidamide
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(3aR,4S,8aR,8bS)-4-(4-fluorophenyl)-2-methyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11898238
4-(4-fluorophenyl)-2-methyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 5297569
N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 24856374
4-[(3aR,4S,8aR,8bS)-2-methyl-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]-3-fluorobenzenecarboximidamide
CID 102511091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)[C@@H](C(C)C)[C@@H]3C3CCCN32)cc1.
What is the InChIKey of 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?
The InChIKey is TUXQJCGZSSXZQA-NTHVSDAKSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-15(2)23-21-20-4-3-13-30(20)24(17-7-9-18(10-8-17)25(28)29)22(21)26(32)31(23)14-16-5-11-19(27)12-6-16/h5-12,15,20-24H,3-4,13-14H2,1-2H3,(H3,28,29)/t20?,21-,22-,23+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 434.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101256536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).