[(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium

C21H29N2O2+ — CID 7069401

IUPAC[(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccccn4)[C@H]3C[C@@H]12
InChIInChI=1S/C21H28N2O2/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)13-22-12-15-7-3-4-9-23-15/h3-4,7,9,16-19,22H,1,5-6,8,10-13H2,2H3/p+1/t16-,17+,18+,19-,21-/m1/s1
InChIKeyBFJNQCPSOZSEFY-WVXKDWSHSA-O
MW341.48 g/mol
LogP2.46
Rot. Bonds4

About [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium

[(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium (PubChem CID 7069401) has the molecular formula C21H29N2O2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium
PubChem CID7069401
Molecular FormulaC21H29N2O2+
Molecular Weight341.48 g/mol
Exact Mass341.22
IUPAC Name[(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccccn4)[C@H]3C[C@@H]12
InChIInChI=1S/C21H28N2O2/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)13-22-12-15-7-3-4-9-23-15/h3-4,7,9,16-19,22H,1,5-6,8,10-13H2,2H3/p+1/t16-,17+,18+,19-,21-/m1/s1
InChIKeyBFJNQCPSOZSEFY-WVXKDWSHSA-O
XLogP2.46
TPSA55.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium with MolForge

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Related Compounds

(3R,3aS,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(pyridin-2-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163067684
(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[(pyridin-2-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163067685
[(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium
CID 11870824
[(3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium
CID 11862505
(3S,3aS,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163068653
(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11876529
(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(2-phenylethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11873634
(3S,3aS,4aR,8aR,9aR)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163082897
(3R,3aR,4aS,8aS,9aR)-3-[[[(3S,3aR,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124794614
(3S,3aS,4aS,8aR,9aR)-3-[[[(3S,3aS,4aR,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 51704544
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-phenylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7069554
(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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium?
The IUPAC name of [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium (CID 7069401) is [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium.
What is the SMILES notation for [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium?
The canonical SMILES for [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccccn4)[C@H]3C[C@@H]12.
What is the InChIKey of [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium?
The InChIKey is BFJNQCPSOZSEFY-WVXKDWSHSA-O. The full InChI is InChI=1S/C21H28N2O2/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)13-22-12-15-7-3-4-9-23-15/h3-4,7,9,16-19,22H,1,5-6,8,10-13H2,2H3/p+1/t16-,17+,18+,19-,21-/m1/s1.
What are the key properties of [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium?
[(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium has a molecular weight of 341.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium is sourced from PubChem (CID 7069401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).