(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

C26H36N2O2 — CID 11920904

IUPAC(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
SMILESCC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H36N2O2/c1-19-7-6-10-26(2)16-24-21(15-23(19)26)22(25(29)30-24)18-28-13-11-27(12-14-28)17-20-8-4-3-5-9-20/h3-5,8-9,21-22,24H,6-7,10-18H2,1-2H3/t21-,22-,24-,26-/m1/s1
InChIKeyAZCJOSWXMWVFEY-HLMLHLEXSA-N
MW408.59 g/mol
LogP4.26
Rot. Bonds4

About (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

(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 (PubChem CID 11920904) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11920904
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name(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
SMILESCC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H36N2O2/c1-19-7-6-10-26(2)16-24-21(15-23(19)26)22(25(29)30-24)18-28-13-11-27(12-14-28)17-20-8-4-3-5-9-20/h3-5,8-9,21-22,24H,6-7,10-18H2,1-2H3/t21-,22-,24-,26-/m1/s1
InChIKeyAZCJOSWXMWVFEY-HLMLHLEXSA-N
XLogP4.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4966192
(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
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4965498
5,8a-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3486633
(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
(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
(3R,3aS,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163064409
(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
(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
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-phenylpiperazine-1,4-diium-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11870810
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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (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?
The InChIKey is AZCJOSWXMWVFEY-HLMLHLEXSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-19-7-6-10-26(2)16-24-21(15-23(19)26)22(25(29)30-24)18-28-13-11-27(12-14-28)17-20-8-4-3-5-9-20/h3-5,8-9,21-22,24H,6-7,10-18H2,1-2H3/t21-,22-,24-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.59 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11920904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).