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

C24H21N3O6 — CID 101050089

IUPAC3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid
SMILESCc1cccc(NC(=O)c2cccc([C@@]34C=C[C@@H](O3)[C@H]3C(=O)N(CCC(=O)O)C(=O)[C@H]34)c2)n1
InChIInChI=1S/C24H21N3O6/c1-13-4-2-7-17(25-13)26-21(30)14-5-3-6-15(12-14)24-10-8-16(33-24)19-20(24)23(32)27(22(19)31)11-9-18(28)29/h2-8,10,12,16,19-20H,9,11H2,1H3,(H,28,29)(H,25,26,30)/t16-,19-,20+,24-/m1/s1
InChIKeySZEOSFLRGMVJKE-AYFLJRIOSA-N
MW447.45 g/mol
LogP1.88
Rot. Bonds6

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

3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid (PubChem CID 101050089) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid
PubChem CID101050089
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid
SMILESCc1cccc(NC(=O)c2cccc([C@@]34C=C[C@@H](O3)[C@H]3C(=O)N(CCC(=O)O)C(=O)[C@H]34)c2)n1
InChIInChI=1S/C24H21N3O6/c1-13-4-2-7-17(25-13)26-21(30)14-5-3-6-15(12-14)24-10-8-16(33-24)19-20(24)23(32)27(22(19)31)11-9-18(28)29/h2-8,10,12,16,19-20H,9,11H2,1H3,(H,28,29)(H,25,26,30)/t16-,19-,20+,24-/m1/s1
InChIKeySZEOSFLRGMVJKE-AYFLJRIOSA-N
XLogP1.88
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 51.88
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)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid (CID 101050089) is 3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid is Cc1cccc(NC(=O)c2cccc([C@@]34C=C[C@@H](O3)[C@H]3C(=O)N(CCC(=O)O)C(=O)[C@H]34)c2)n1.
What is the InChIKey of 3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid?
The InChIKey is SZEOSFLRGMVJKE-AYFLJRIOSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-13-4-2-7-17(25-13)26-21(30)14-5-3-6-15(12-14)24-10-8-16(33-24)19-20(24)23(32)27(22(19)31)11-9-18(28)29/h2-8,10,12,16,19-20H,9,11H2,1H3,(H,28,29)(H,25,26,30)/t16-,19-,20+,24-/m1/s1.
What are the key properties of 3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid?
3-[(3aS,4R,7S,7aR)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid has a molecular weight of 447.45 g/mol, XLogP of 1.88, 6 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)-7-[3-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid is sourced from PubChem (CID 101050089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).