5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C21H34N2O3 — CID 3261048

IUPAC5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNCCN4CCOCC4)C3C=C12
InChIInChI=1S/C21H34N2O3/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)26-19)14-22-6-7-23-8-10-25-11-9-23/h12,15-17,19,22H,3-11,13-14H2,1-2H3
InChIKeyUHKHUDBVTXBLLN-UHFFFAOYSA-N
MW362.51 g/mol
LogP2.22
Rot. Bonds5

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

5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3261048) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3261048
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNCCN4CCOCC4)C3C=C12
InChIInChI=1S/C21H34N2O3/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)26-19)14-22-6-7-23-8-10-25-11-9-23/h12,15-17,19,22H,3-11,13-14H2,1-2H3
InChIKeyUHKHUDBVTXBLLN-UHFFFAOYSA-N
XLogP2.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,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
(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
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
3-[(1,5-Dimethyl-hexylamino)-methyl]-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-naphtho[2,3-b]furan-2-one
CID 3279508
3-[4-(2-Hydroxy-ethyl)-piperazin-1-ylmethyl]-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-naphtho[2,3-b]furan-2-one
CID 3709682
3-(Butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3715930
(3S,3aR,5S,8aR,9aR)-3-((butylamino)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16397077
(3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 927957
(3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 927958
(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
(3R,3aR,5R,8aS,9aS)-5,8a-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 928542

Frequently Asked Questions

What is the IUPAC name of 5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 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) is 5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1CCCC2(C)CC3OC(=O)C(CNCCN4CCOCC4)C3C=C12.
What is the InChIKey of 5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is UHKHUDBVTXBLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)26-19)14-22-6-7-23-8-10-25-11-9-23/h12,15-17,19,22H,3-11,13-14H2,1-2H3.
What are the key properties of 5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 362.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3261048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).