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

C25H30N4O3 — CID 91896254

IUPAC4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2C3C(C)N(Cc4ccc5c(c4)OCO5)C(=O)C3C(C)(C)N2C)cc1
InChIInChI=1S/C25H30N4O3/c1-14-20-21(24(30)29(14)12-15-5-10-18-19(11-15)32-13-31-18)25(2,3)28(4)22(20)16-6-8-17(9-7-16)23(26)27/h5-11,14,20-22H,12-13H2,1-4H3,(H3,26,27)/t14?,20?,21?,22-/m0/s1
InChIKeyDMANOKXYDMAICQ-MQNBCSFCSA-N
MW434.54 g/mol
LogP3.13
Rot. Bonds4

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

4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide (PubChem CID 91896254) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide
PubChem CID91896254
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2C3C(C)N(Cc4ccc5c(c4)OCO5)C(=O)C3C(C)(C)N2C)cc1
InChIInChI=1S/C25H30N4O3/c1-14-20-21(24(30)29(14)12-15-5-10-18-19(11-15)32-13-31-18)25(2,3)28(4)22(20)16-6-8-17(9-7-16)23(26)27/h5-11,14,20-22H,12-13H2,1-4H3,(H3,26,27)/t14?,20?,21?,22-/m0/s1
InChIKeyDMANOKXYDMAICQ-MQNBCSFCSA-N
XLogP3.13
TPSA91.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.13
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,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
The IUPAC name of 4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide (CID 91896254) is 4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
The canonical SMILES for 4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc([C@H]2C3C(C)N(Cc4ccc5c(c4)OCO5)C(=O)C3C(C)(C)N2C)cc1.
What is the InChIKey of 4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
The InChIKey is DMANOKXYDMAICQ-MQNBCSFCSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-14-20-21(24(30)29(14)12-15-5-10-18-19(11-15)32-13-31-18)25(2,3)28(4)22(20)16-6-8-17(9-7-16)23(26)27/h5-11,14,20-22H,12-13H2,1-4H3,(H3,26,27)/t14?,20?,21?,22-/m0/s1.
What are the key properties of 4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide has a molecular weight of 434.54 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,6R)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3,6-tetramethyl-4-oxo-1,3a,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide is sourced from PubChem (CID 91896254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).