(3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C26H46N2O2 — CID 11862356

IUPAC(3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCCCCN(CCCC)CCCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(C)=C3C[C@@H]21
InChIInChI=1S/C26H46N2O2/c1-5-7-14-28(15-8-6-2)16-10-13-27-19-22-21-17-23-20(3)11-9-12-26(23,4)18-24(21)30-25(22)29/h21-22,24,27H,5-19H2,1-4H3/t21-,22-,24-,26-/m1/s1
InChIKeyJZPFBQTVTHEIAT-HLMLHLEXSA-N
MW418.67 g/mol
LogP5.33
Rot. Bonds12

About (3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 11862356) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is (3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]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-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID11862356
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name(3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCCCCN(CCCC)CCCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(C)=C3C[C@@H]21
InChIInChI=1S/C26H46N2O2/c1-5-7-14-28(15-8-6-2)16-10-13-27-19-22-21-17-23-20(3)11-9-12-26(23,4)18-24(21)30-25(22)29/h21-22,24,27H,5-19H2,1-4H3/t21-,22-,24-,26-/m1/s1
InChIKeyJZPFBQTVTHEIAT-HLMLHLEXSA-N
XLogP5.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]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-[(2-methylpropylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3715367
5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4868625
1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one
CID 4965888
(3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 40640993
(3S,3aR,5R,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51666792
(3R,3aS,5R,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51666790
(3S,3aR,8aR,9aR)-3-(azepan-1-ium-1-ylmethyl)-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920890
[(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,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162865322
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
(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,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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]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-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 11862356) is (3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]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-[[3-(dibutylamino)propylamino]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-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CCCCN(CCCC)CCCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(C)=C3C[C@@H]21.
What is the InChIKey of (3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is JZPFBQTVTHEIAT-HLMLHLEXSA-N. The full InChI is InChI=1S/C26H46N2O2/c1-5-7-14-28(15-8-6-2)16-10-13-27-19-22-21-17-23-20(3)11-9-12-26(23,4)18-24(21)30-25(22)29/h21-22,24,27H,5-19H2,1-4H3/t21-,22-,24-,26-/m1/s1.
What are the key properties of (3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 418.67 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11862356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).