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

C31H30N4O5 — CID 11203945

IUPAC4-[(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
SMILES[H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C[C@H](OCc4ccccc4)CN32)cc1
InChIInChI=1S/C31H30N4O5/c32-29(33)21-9-7-20(8-10-21)28-27-26(23-13-22(15-34(23)28)38-16-18-4-2-1-3-5-18)30(36)35(31(27)37)14-19-6-11-24-25(12-19)40-17-39-24/h1-12,22-23,26-28H,13-17H2,(H3,32,33)/t22-,23-,26-,27-,28-/m0/s1
InChIKeyYPIKLAOJRLMHPN-CINPPDSJSA-N
MW538.60 g/mol
LogP3.22
Rot. Bonds7

About 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

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 (PubChem CID 11203945) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID11203945
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name4-[(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
SMILES[H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C[C@H](OCc4ccccc4)CN32)cc1
InChIInChI=1S/C31H30N4O5/c32-29(33)21-9-7-20(8-10-21)28-27-26(23-13-22(15-34(23)28)38-16-18-4-2-1-3-5-18)30(36)35(31(27)37)14-19-6-11-24-25(12-19)40-17-39-24/h1-12,22-23,26-28H,13-17H2,(H3,32,33)/t22-,23-,26-,27-,28-/m0/s1
InChIKeyYPIKLAOJRLMHPN-CINPPDSJSA-N
XLogP3.22
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 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 with MolForge

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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
CID 22879029
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,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-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 18705056
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
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
3-phenylmethoxycyclobutane-1-carboximidamide;hydrochloride
CID 126619101
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
(1S,11R,12S,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98456383
(5S)-1-(1,3-benzodioxol-5-ylmethyl)-3,5-dibenzylimidazolidine-2,4-dione
CID 142653839
benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
CID 134786884

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C[C@H](OCc4ccccc4)CN32)cc1.
What is the InChIKey of 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?
The InChIKey is YPIKLAOJRLMHPN-CINPPDSJSA-N. The full InChI is InChI=1S/C31H30N4O5/c32-29(33)21-9-7-20(8-10-21)28-27-26(23-13-22(15-34(23)28)38-16-18-4-2-1-3-5-18)30(36)35(31(27)37)14-19-6-11-24-25(12-19)40-17-39-24/h1-12,22-23,26-28H,13-17H2,(H3,32,33)/t22-,23-,26-,27-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 538.60 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11203945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).