3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

C23H27NO4 — CID 4210346

IUPAC3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CNCc4ccc5c(c4)OCO5)C3C=C12
InChIInChI=1S/C23H27NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h4-6,8-9,16-17,21,24H,3,7,10-13H2,1-2H3
InChIKeyPZQGPNVZQAVIQA-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.74
Rot. Bonds4

About 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4210346) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID4210346
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CNCc4ccc5c(c4)OCO5)C3C=C12
InChIInChI=1S/C23H27NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h4-6,8-9,16-17,21,24H,3,7,10-13H2,1-2H3
InChIKeyPZQGPNVZQAVIQA-UHFFFAOYSA-N
XLogP3.74
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aR,4aS,8aR,9aR)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11872601
(3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 44632100
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4837615
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
3-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4839368
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
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
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide
CID 87620260
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 98130164

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 4210346) is 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is CC1=CCCC2(C)CC3OC(=O)C(CNCc4ccc5c(c4)OCO5)C3C=C12.
What is the InChIKey of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is PZQGPNVZQAVIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h4-6,8-9,16-17,21,24H,3,7,10-13H2,1-2H3.
What are the key properties of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 381.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4210346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).