3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid

C25H23N3O6 — CID 100937299

IUPAC3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid
SMILESCc1cccc(NC(=O)c2ccc(CN3C(=O)[C@H]4[C@@H]5C=C[C@@](CCC(=O)O)(O5)[C@H]4C3=O)cc2)n1
InChIInChI=1S/C25H23N3O6/c1-14-3-2-4-18(26-14)27-22(31)16-7-5-15(6-8-16)13-28-23(32)20-17-9-11-25(34-17,12-10-19(29)30)21(20)24(28)33/h2-9,11,17,20-21H,10,12-13H2,1H3,(H,29,30)(H,26,27,31)/t17-,20-,21+,25-/m0/s1
InChIKeyCXHIIDXYJOKMPZ-OTQUPPRASA-N
MW461.47 g/mol
LogP2.32
Rot. Bonds7

About 3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid

3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid (PubChem CID 100937299) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid
PubChem CID100937299
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid
SMILESCc1cccc(NC(=O)c2ccc(CN3C(=O)[C@H]4[C@@H]5C=C[C@@](CCC(=O)O)(O5)[C@H]4C3=O)cc2)n1
InChIInChI=1S/C25H23N3O6/c1-14-3-2-4-18(26-14)27-22(31)16-7-5-15(6-8-16)13-28-23(32)20-17-9-11-25(34-17,12-10-19(29)30)21(20)24(28)33/h2-9,11,17,20-21H,10,12-13H2,1H3,(H,29,30)(H,26,27,31)/t17-,20-,21+,25-/m0/s1
InChIKeyCXHIIDXYJOKMPZ-OTQUPPRASA-N
XLogP2.32
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid?
The IUPAC name of 3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid (CID 100937299) is 3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid is Cc1cccc(NC(=O)c2ccc(CN3C(=O)[C@H]4[C@@H]5C=C[C@@](CCC(=O)O)(O5)[C@H]4C3=O)cc2)n1.
What is the InChIKey of 3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid?
The InChIKey is CXHIIDXYJOKMPZ-OTQUPPRASA-N. The full InChI is InChI=1S/C25H23N3O6/c1-14-3-2-4-18(26-14)27-22(31)16-7-5-15(6-8-16)13-28-23(32)20-17-9-11-25(34-17,12-10-19(29)30)21(20)24(28)33/h2-9,11,17,20-21H,10,12-13H2,1H3,(H,29,30)(H,26,27,31)/t17-,20-,21+,25-/m0/s1.
What are the key properties of 3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid?
3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid has a molecular weight of 461.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4R,7S,7aR)-2-[[4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]propanoic acid is sourced from PubChem (CID 100937299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).