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

C20H32N2O2 — CID 928103

IUPAC(3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@H]3C=C12
InChIInChI=1S/C20H32N2O2/c1-14-5-4-6-20(2)12-18-15(11-17(14)20)16(19(23)24-18)13-22-9-7-21(3)8-10-22/h11,14-16,18H,4-10,12-13H2,1-3H3/t14-,15-,16+,18-,20-/m1/s1
InChIKeyGGQNKELRRAZPBI-ZKHYITAMSA-N
MW332.49 g/mol
LogP2.55
Rot. Bonds2

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

(3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 928103) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID928103
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@H]3C=C12
InChIInChI=1S/C20H32N2O2/c1-14-5-4-6-20(2)12-18-15(11-17(14)20)16(19(23)24-18)13-22-9-7-21(3)8-10-22/h11,14-16,18H,4-10,12-13H2,1-3H3/t14-,15-,16+,18-,20-/m1/s1
InChIKeyGGQNKELRRAZPBI-ZKHYITAMSA-N
XLogP2.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,5S,8aR,9aR)-3-(diethylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 9995281
(3S,3aS,4Z,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethylidene]-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one
CID 10759971
(3S,3aR,5S,8aR,9aR)-3-(((2-(diethylamino)ethyl)amino)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16397016
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-((3,3,5-trimethylazepan-1-yl)methyl)-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16395655
(3S,3aR,5S,8aR,9aR)-3-(azepan-1-ylmethyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16403658
(3R,3aR,5S,8aR,9aR)-3-[(dimethylamino)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 44357185
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(piperidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 44357285
(3R,3aS,6E,10E,11aS)-6,10-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 44414134
(3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 15907831
ethyl 1-[[(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidine-4-carboxylate
CID 25576870
(3R,3aS,10E,11aS)-6,10-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 172049686
(3S,3aR,8aR,9aR)-3-((3,3-dimethylpiperidin-1-yl)methyl)-5,8a-dimethyl-3,3a,8,8a,9,9a-hexahydronaphtho[2,3-b]furan-2(7H)-one
CID 16396950

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 928103) is (3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@H]3C=C12.
What is the InChIKey of (3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is GGQNKELRRAZPBI-ZKHYITAMSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-14-5-4-6-20(2)12-18-15(11-17(14)20)16(19(23)24-18)13-22-9-7-21(3)8-10-22/h11,14-16,18H,4-10,12-13H2,1-3H3/t14-,15-,16+,18-,20-/m1/s1.
What are the key properties of (3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 332.49 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 928103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).