3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C21H31N3O2 — CID 3850573

IUPAC3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3OC(=O)C(CNCCCn4ccnc4)C3CC12
InChIInChI=1S/C21H31N3O2/c1-15-5-3-6-21(2)12-19-16(11-18(15)21)17(20(25)26-19)13-22-7-4-9-24-10-8-23-14-24/h8,10,14,16-19,22H,1,3-7,9,11-13H2,2H3
InChIKeyGVQXMWUKRNTWTN-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.18
Rot. Bonds6

About 3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 3850573) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID3850573
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3OC(=O)C(CNCCCn4ccnc4)C3CC12
InChIInChI=1S/C21H31N3O2/c1-15-5-3-6-21(2)12-19-16(11-18(15)21)17(20(25)26-19)13-22-7-4-9-24-10-8-23-14-24/h8,10,14,16-19,22H,1,3-7,9,11-13H2,2H3
InChIKeyGVQXMWUKRNTWTN-UHFFFAOYSA-N
XLogP3.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.18
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,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 40640993
8a-methyl-5-methylidene-3-[(2-methylpropylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 5124469
8a-methyl-5-methylidene-3-[(pyridin-3-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 4271074
(3S,3aR,4aS,8aR,9aS)-8a-methyl-5-methylidene-3-[(pyridin-3-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11870921
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3739644
(3S,3aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 132762751
(3S,3aS,4aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162999617
(3R,3aR,4aR,8aR,9aR)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7078248
3-[(cyclohexylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3830520
3-[[(4-methoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3839437
(3R,3aS,4aR,8aR,9aR)-3-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163072047
(3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11874532

Frequently Asked Questions

What is the IUPAC name of 3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 3850573) is 3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCCC2(C)CC3OC(=O)C(CNCCCn4ccnc4)C3CC12.
What is the InChIKey of 3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is GVQXMWUKRNTWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-15-5-3-6-21(2)12-19-16(11-18(15)21)17(20(25)26-19)13-22-7-4-9-24-10-8-23-14-24/h8,10,14,16-19,22H,1,3-7,9,11-13H2,2H3.
What are the key properties of 3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 357.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-imidazol-1-ylpropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3850573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).