ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate

C22H34N2O4 — CID 1427370

IUPACethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@H]32)CC1
InChIInChI=1S/C22H34N2O4/c1-4-27-21(26)24-10-8-23(9-11-24)14-17-16-12-18-15(2)6-5-7-22(18,3)13-19(16)28-20(17)25/h12,15-17,19H,4-11,13-14H2,1-3H3/t15-,16-,17-,19-,22-/m0/s1
InChIKeyNGNDKPBQSHRIRV-PTZHDYIFSA-N
MW390.52 g/mol
LogP3.07
Rot. Bonds3

About ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 1427370) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate
PubChem CID1427370
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nameethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@H]32)CC1
InChIInChI=1S/C22H34N2O4/c1-4-27-21(26)24-10-8-23(9-11-24)14-17-16-12-18-15(2)6-5-7-22(18,3)13-19(16)28-20(17)25/h12,15-17,19H,4-11,13-14H2,1-3H3/t15-,16-,17-,19-,22-/m0/s1
InChIKeyNGNDKPBQSHRIRV-PTZHDYIFSA-N
XLogP3.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate with MolForge

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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,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
tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate
CID 10906109
(3r,3Ar,4as,8ar,9ar)-8a-methyl-5-methylidene-3-{[4-(ethoxycarbonyl)piperazin-1-yl]methyl} decahydronaphtho[2,3-b]furan-2-one
CID 25562465
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
(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
5,8a-Dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3261048
3H-Naphtho[2,3-b]furan-2-one, 5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3a,5,6,7,8,8a,9,9a-octahydro-
CID 3576077

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate (CID 1427370) is ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@H]32)CC1.
What is the InChIKey of ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is NGNDKPBQSHRIRV-PTZHDYIFSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-4-27-21(26)24-10-8-23(9-11-24)14-17-16-12-18-15(2)6-5-7-22(18,3)13-19(16)28-20(17)25/h12,15-17,19H,4-11,13-14H2,1-3H3/t15-,16-,17-,19-,22-/m0/s1.
What are the key properties of ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 1427370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).