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

C25H34N4O6 — CID 52994175

IUPAC(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
SMILESCC1=C2C[C@@H]3C(CN4CCN(c5ncccn5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N4O2.C2H2O4/c1-16-5-3-6-23(2)14-20-17(13-19(16)23)18(21(28)29-20)15-26-9-11-27(12-10-26)22-24-7-4-8-25-22;3-1(4)2(5)6/h4,7-8,17-18,20H,3,5-6,9-15H2,1-2H3;(H,3,4)(H,5,6)/t17-,18?,20-,23-;/m1./s1
InChIKeyXAPJQBYBVZVYJJ-BVMSRNPISA-N
MW486.57 g/mol
LogP2.21
Rot. Bonds3

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

(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid (PubChem CID 52994175) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid.

Molecular Properties

Compound Name(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
PubChem CID52994175
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
SMILESCC1=C2C[C@@H]3C(CN4CCN(c5ncccn5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N4O2.C2H2O4/c1-16-5-3-6-23(2)14-20-17(13-19(16)23)18(21(28)29-20)15-26-9-11-27(12-10-26)22-24-7-4-8-25-22;3-1(4)2(5)6/h4,7-8,17-18,20H,3,5-6,9-15H2,1-2H3;(H,3,4)(H,5,6)/t17-,18?,20-,23-;/m1./s1
InChIKeyXAPJQBYBVZVYJJ-BVMSRNPISA-N
XLogP2.21
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,3aS,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162911768
(3S,3aR,8aR,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920904
(3R,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069398
(3R,3aS,8aR,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163078064
ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate
CID 5113335
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572885
(1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99978606
5,8a-dimethyl-3-[(2-methylpropylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3715367
[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium
CID 7078320
(3R,3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7094110
(3S,3aR,8aR,9aR)-3-[[ethyl-[(2S)-2-hydroxy-2-phenylpropyl]amino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11873740
(3S,3aS,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163068653

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid?
The IUPAC name of (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid (CID 52994175) is (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-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)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid?
The canonical SMILES for (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid is CC1=C2C[C@@H]3C(CN4CCN(c5ncccn5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1.O=C(O)C(=O)O.
What is the InChIKey of (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid?
The InChIKey is XAPJQBYBVZVYJJ-BVMSRNPISA-N. The full InChI is InChI=1S/C23H32N4O2.C2H2O4/c1-16-5-3-6-23(2)14-20-17(13-19(16)23)18(21(28)29-20)15-26-9-11-27(12-10-26)22-24-7-4-8-25-22;3-1(4)2(5)6/h4,7-8,17-18,20H,3,5-6,9-15H2,1-2H3;(H,3,4)(H,5,6)/t17-,18?,20-,23-;/m1./s1.
What are the key properties of (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid?
(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid has a molecular weight of 486.57 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid is sourced from PubChem (CID 52994175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).