2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide

C21H25N5O4 — CID 52942121

IUPAC2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2C[C@H]3CN(C(=O)CCCOc4ccccc4)C[C@H]3C2)nc1
InChIInChI=1S/C21H25N5O4/c27-19(7-4-8-30-18-5-2-1-3-6-18)25-11-16-13-26(14-17(16)12-25)21-22-9-15(10-23-21)20(28)24-29/h1-3,5-6,9-10,16-17,29H,4,7-8,11-14H2,(H,24,28)/t16-,17+
InChIKeyLSORFKXQEWLGFM-CALCHBBNSA-N
MW411.46 g/mol
LogP1.35
Rot. Bonds7

About 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide

2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 52942121) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID52942121
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2C[C@H]3CN(C(=O)CCCOc4ccccc4)C[C@H]3C2)nc1
InChIInChI=1S/C21H25N5O4/c27-19(7-4-8-30-18-5-2-1-3-6-18)25-11-16-13-26(14-17(16)12-25)21-22-9-15(10-23-21)20(28)24-29/h1-3,5-6,9-10,16-17,29H,4,7-8,11-14H2,(H,24,28)/t16-,17+
InChIKeyLSORFKXQEWLGFM-CALCHBBNSA-N
XLogP1.35
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide with MolForge

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Related Compounds

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one
CID 70753353
1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91773834
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
N-hydroxy-2-[6-(3-phenylbutylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 59367600
4-phenoxy-1-(5-phenyl-1,3-oxazolidin-3-yl)butan-1-one
CID 110746632
1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one
CID 70781209
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 72863375
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide (CID 52942121) is 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2C[C@H]3CN(C(=O)CCCOc4ccccc4)C[C@H]3C2)nc1.
What is the InChIKey of 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is LSORFKXQEWLGFM-CALCHBBNSA-N. The full InChI is InChI=1S/C21H25N5O4/c27-19(7-4-8-30-18-5-2-1-3-6-18)25-11-16-13-26(14-17(16)12-25)21-22-9-15(10-23-21)20(28)24-29/h1-3,5-6,9-10,16-17,29H,4,7-8,11-14H2,(H,24,28)/t16-,17+.
What are the key properties of 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(4-phenoxybutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 52942121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).