(3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid

C23H34N2O7 — CID 52994156

About (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid

(3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid (PubChem CID 52994156) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid.

Molecular Properties

• Compound Name: (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
• PubChem CID: 52994156
• Molecular Formula: C23H34N2O7
• Molecular Weight: 450.53 g/mol
• Exact Mass: 450.24
• IUPAC Name: (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
• SMILES: CC(=O)N1CCN(CC2C(=O)O[C@@H]3C[C@@]4(C)CCCC(C)=C4C[C@H]23)CC1.O=C(O)C(=O)O
• InChI: InChI=1S/C21H32N2O3.C2H2O4/c1-14-5-4-6-21(3)12-19-16(11-18(14)21)17(20(25)26-19)13-22-7-9-23(10-8-22)15(2)24;3-1(4)2(5)6/h16-17,19H,4-13H2,1-3H3;(H,3,4)(H,5,6)/t16-,17?,19-,21-;/m1./s1
• InChIKey: ABFACKQFDXNJIB-YYOVDFAJSA-N
• XLogP: 1.76
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.53
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid?

The IUPAC name of (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid (CID 52994156) is (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid.

What is the SMILES notation for (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid?

The canonical SMILES for (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid is CC(=O)N1CCN(CC2C(=O)O[C@@H]3C[C@@]4(C)CCCC(C)=C4C[C@H]23)CC1.O=C(O)C(=O)O.

What is the InChIKey of (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid?

The InChIKey is ABFACKQFDXNJIB-YYOVDFAJSA-N. The full InChI is InChI=1S/C21H32N2O3.C2H2O4/c1-14-5-4-6-21(3)12-19-16(11-18(14)21)17(20(25)26-19)13-22-7-9-23(10-8-22)15(2)24;3-1(4)2(5)6/h16-17,19H,4-13H2,1-3H3;(H,3,4)(H,5,6)/t16-,17?,19-,21-;/m1./s1.

What are the key properties of (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid?

(3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid has a molecular weight of 450.53 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid is sourced from PubChem (CID 52994156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).