(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C26H36N2O2 — CID 25427511

IUPAC(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)CC4)[C@H]3C[C@@H]12
InChIInChI=1S/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14,21-24H,2,5,7,9-13,15-17H2,1,3H3/t21-,22+,23+,24-,26-/m1/s1
InChIKeyXQXNTSRSLXYYTI-IUSCBXDMSA-N
MW408.59 g/mol
LogP4.43
Rot. Bonds3

About (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 25427511) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID25427511
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)CC4)[C@H]3C[C@@H]12
InChIInChI=1S/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14,21-24H,2,5,7,9-13,15-17H2,1,3H3/t21-,22+,23+,24-,26-/m1/s1
InChIKeyXQXNTSRSLXYYTI-IUSCBXDMSA-N
XLogP4.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 25427511) is (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)CC4)[C@H]3C[C@@H]12.
What is the InChIKey of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is XQXNTSRSLXYYTI-IUSCBXDMSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14,21-24H,2,5,7,9-13,15-17H2,1,3H3/t21-,22+,23+,24-,26-/m1/s1.
What are the key properties of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 408.59 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 25427511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).