(3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide

C28H29BrN6O13 — CID 161215934

About (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide

(3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide (PubChem CID 161215934) has the molecular formula C28H29BrN6O13 and a molecular weight of 737.47 g/mol. Its IUPAC name is (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide.

Molecular Properties

• Compound Name: (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide
• PubChem CID: 161215934
• Molecular Formula: C28H29BrN6O13
• Molecular Weight: 737.47 g/mol
• Exact Mass: 736.10
• IUPAC Name: (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide
• SMILES: Br.C[C@]1(N)CCC(=O)NC1=O.C[C@]1(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CCC(=O)NC1.O.O=C1OC(=O)c2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C14H13N3O5.C8H3NO5.C6H10N2O2.BrH.H2O/c1-14(6-5-10(18)15-7-14)16-12(19)8-3-2-4-9(17(21)22)11(8)13(16)20;10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7;1-6(7)3-2-4(9)8-5(6)10;;/h2-4H,5-7H2,1H3,(H,15,18);1-3H;2-3,7H2,1H3,(H,8,9,10);1H;1H2/t14-;;6-;;/m0.0../s1
• InChIKey: SBWMZZRBAYBIED-DJOADASGSA-N
• XLogP: 0.66
• TPSA: 299.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.47
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide?

The IUPAC name of (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide (CID 161215934) is (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide.

What is the SMILES notation for (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide?

The canonical SMILES for (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide is Br.C[C@]1(N)CCC(=O)NC1=O.C[C@]1(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CCC(=O)NC1.O.O=C1OC(=O)c2c1cccc2[N+](=O)[O-].

What is the InChIKey of (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide?

The InChIKey is SBWMZZRBAYBIED-DJOADASGSA-N. The full InChI is InChI=1S/C14H13N3O5.C8H3NO5.C6H10N2O2.BrH.H2O/c1-14(6-5-10(18)15-7-14)16-12(19)8-3-2-4-9(17(21)22)11(8)13(16)20;10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7;1-6(7)3-2-4(9)8-5(6)10;;/h2-4H,5-7H2,1H3,(H,15,18);1-3H;2-3,7H2,1H3,(H,8,9,10);1H;1H2/t14-;;6-;;/m0.0../s1.

What are the key properties of (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide?

(3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide has a molecular weight of 737.47 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide is sourced from PubChem (CID 161215934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).