(3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C20H16N4O5 — CID 100898450

IUPAC(3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@](CNc4ccc([N+](=O)[O-])cn4)(O3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C20H16N4O5/c25-18-16-14-8-9-20(29-14,11-22-15-7-6-13(10-21-15)24(27)28)17(16)19(26)23(18)12-4-2-1-3-5-12/h1-10,14,16-17H,11H2,(H,21,22)/t14-,16-,17-,20+/m1/s1
InChIKeyRUTDEKOGNOANKJ-OYRIPWCXSA-N
MW392.37 g/mol
LogP1.91
Rot. Bonds5

About (3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 100898450) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID100898450
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name(3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@](CNc4ccc([N+](=O)[O-])cn4)(O3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C20H16N4O5/c25-18-16-14-8-9-20(29-14,11-22-15-7-6-13(10-21-15)24(27)28)17(16)19(26)23(18)12-4-2-1-3-5-12/h1-10,14,16-17H,11H2,(H,21,22)/t14-,16-,17-,20+/m1/s1
InChIKeyRUTDEKOGNOANKJ-OYRIPWCXSA-N
XLogP1.91
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897727
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
N-[[(3aS,4S,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]acetamide
CID 124677598
N-[[(3aR,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide
CID 42558423
N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide
CID 99734309
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99720807
N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 7070864
N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 23306886
N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 92905606
(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 18555493
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(2-methyl-5-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811421

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 100898450) is (3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H]3C=C[C@@](CNc4ccc([N+](=O)[O-])cn4)(O3)[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RUTDEKOGNOANKJ-OYRIPWCXSA-N. The full InChI is InChI=1S/C20H16N4O5/c25-18-16-14-8-9-20(29-14,11-22-15-7-6-13(10-21-15)24(27)28)17(16)19(26)23(18)12-4-2-1-3-5-12/h1-10,14,16-17H,11H2,(H,21,22)/t14-,16-,17-,20+/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 392.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 100898450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).