5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid

C24H28N4O5 — CID 56648233

IUPAC5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid
SMILESCc1cc(C)cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N4O.C4H4O4/c1-13-3-14(2)5-18(4-13)23-20(25)15-6-19(10-22-7-15)24-11-16-8-21-9-17(16)12-24;5-3(6)1-2-4(7)8/h3-7,10,16-17,21H,8-9,11-12H2,1-2H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17+;
InChIKeyKTQGHUMOWHIDQY-OVGDKJIOSA-N
MW452.51 g/mol
LogP2.32
Rot. Bonds5

About 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid (PubChem CID 56648233) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid
PubChem CID56648233
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid
SMILESCc1cc(C)cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N4O.C4H4O4/c1-13-3-14(2)5-18(4-13)23-20(25)15-6-19(10-22-7-15)24-11-16-8-21-9-17(16)12-24;5-3(6)1-2-4(7)8/h3-7,10,16-17,21H,8-9,11-12H2,1-2H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17+;
InChIKeyKTQGHUMOWHIDQY-OVGDKJIOSA-N
XLogP2.32
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 44516946
N-(3-methylphenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225773
N-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-3-methylbenzamide
CID 44516295
N-(3,5-dimethylphenyl)-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102567
N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 83408824
N-(3-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109238727
5-N-cycloheptyl-3-N-(3,5-dimethylphenyl)pyridine-3,5-dicarboxamide
CID 109107035
5-(4-methylpiperidin-1-yl)-N-(2,4,6-trimethylphenyl)pyridine-3-carboxamide
CID 109227275
N-(4-acetamidophenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225827
N-(4-fluorophenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230952
N-(3,4-dimethylphenyl)-5-morpholin-4-ylpyridine-3-carboxamide
CID 109228634
N-(4-bromophenyl)-5-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109227293

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid?
The IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid (CID 56648233) is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid.
What is the SMILES notation for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid?
The canonical SMILES for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid is Cc1cc(C)cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid?
The InChIKey is KTQGHUMOWHIDQY-OVGDKJIOSA-N. The full InChI is InChI=1S/C20H24N4O.C4H4O4/c1-13-3-14(2)5-18(4-13)23-20(25)15-6-19(10-22-7-15)24-11-16-8-21-9-17(16)12-24;5-3(6)1-2-4(7)8/h3-7,10,16-17,21H,8-9,11-12H2,1-2H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17+;.
What are the key properties of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid?
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid has a molecular weight of 452.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 56648233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).