4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide

C24H28N4O3 — CID 51049414

IUPAC4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2C3C(=O)N(Cc4ccc5c(c4)OCO5)CC3C(C)(C)N2C)cc1
InChIInChI=1S/C24H28N4O3/c1-24(2)17-12-28(11-14-4-9-18-19(10-14)31-13-30-18)23(29)20(17)21(27(24)3)15-5-7-16(8-6-15)22(25)26/h4-10,17,20-21H,11-13H2,1-3H3,(H3,25,26)/t17?,20?,21-/m0/s1
InChIKeyLJWLOWVXIHXNKO-JITJBCMDSA-N
MW420.51 g/mol
LogP2.74
Rot. Bonds4

About 4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide

4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide (PubChem CID 51049414) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide
PubChem CID51049414
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2C3C(=O)N(Cc4ccc5c(c4)OCO5)CC3C(C)(C)N2C)cc1
InChIInChI=1S/C24H28N4O3/c1-24(2)17-12-28(11-14-4-9-18-19(10-14)31-13-30-18)23(29)20(17)21(27(24)3)15-5-7-16(8-6-15)22(25)26/h4-10,17,20-21H,11-13H2,1-3H3,(H3,25,26)/t17?,20?,21-/m0/s1
InChIKeyLJWLOWVXIHXNKO-JITJBCMDSA-N
XLogP2.74
TPSA91.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.74
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)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
The IUPAC name of 4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide (CID 51049414) is 4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
The canonical SMILES for 4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc([C@H]2C3C(=O)N(Cc4ccc5c(c4)OCO5)CC3C(C)(C)N2C)cc1.
What is the InChIKey of 4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
The InChIKey is LJWLOWVXIHXNKO-JITJBCMDSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-24(2)17-12-28(11-14-4-9-18-19(10-14)31-13-30-18)23(29)20(17)21(27(24)3)15-5-7-16(8-6-15)22(25)26/h4-10,17,20-21H,11-13H2,1-3H3,(H3,25,26)/t17?,20?,21-/m0/s1.
What are the key properties of 4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide has a molecular weight of 420.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide is sourced from PubChem (CID 51049414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).