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

C30H44N2O5 — CID 28923832

IUPAC(3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccc(OC)c(CN(CCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)c1
InChIInChI=1S/C30H44N2O5/c1-21-6-5-9-30(2)18-28-24(17-26(21)30)25(29(33)37-28)20-32(11-10-31-12-14-36-15-13-31)19-22-16-23(34-3)7-8-27(22)35-4/h7-8,16-17,21,24-25,28H,5-6,9-15,18-20H2,1-4H3/t21-,24+,25+,28+,30+/m0/s1
InChIKeySPMVOGOLDSKNHL-RHZKHNMOSA-N
MW512.69 g/mol
LogP4.15
Rot. Bonds9

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

(3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 28923832) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is (3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID28923832
Molecular FormulaC30H44N2O5
Molecular Weight512.69 g/mol
Exact Mass512.33
IUPAC Name(3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccc(OC)c(CN(CCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)c1
InChIInChI=1S/C30H44N2O5/c1-21-6-5-9-30(2)18-28-24(17-26(21)30)25(29(33)37-28)20-32(11-10-31-12-14-36-15-13-31)19-22-16-23(34-3)7-8-27(22)35-4/h7-8,16-17,21,24-25,28H,5-6,9-15,18-20H2,1-4H3/t21-,24+,25+,28+,30+/m0/s1
InChIKeySPMVOGOLDSKNHL-RHZKHNMOSA-N
XLogP4.15
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51690398
(3S,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 40825612
1-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea
CID 3837441
(3S,3aR,5S,8aR,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572733
(3R,3aS,5R,8aS,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163014437
(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,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572800
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4310439
(3S,3aS,5R,8aS,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163048563
(3S,3aR,5S,8aR,9aR)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11914194
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CID 42833797
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]piperazin-4-ium-1-carboxylate
CID 1427369

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 28923832) is (3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is COc1ccc(OC)c(CN(CCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)c1.
What is the InChIKey of (3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is SPMVOGOLDSKNHL-RHZKHNMOSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-21-6-5-9-30(2)18-28-24(17-26(21)30)25(29(33)37-28)20-32(11-10-31-12-14-36-15-13-31)19-22-16-23(34-3)7-8-27(22)35-4/h7-8,16-17,21,24-25,28H,5-6,9-15,18-20H2,1-4H3/t21-,24+,25+,28+,30+/m0/s1.
What are the key properties of (3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 512.69 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 28923832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).