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

C21H28N2O2 — CID 3478981

IUPAC5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNCc4cccnc4)C3C=C12
InChIInChI=1S/C21H28N2O2/c1-14-5-3-7-21(2)10-19-16(9-18(14)21)17(20(24)25-19)13-23-12-15-6-4-8-22-11-15/h4,6,8-9,11,14,16-17,19,23H,3,5,7,10,12-13H2,1-2H3
InChIKeyZQCAWWOBCZAYGY-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.49
Rot. Bonds4

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

5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3478981) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3478981
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNCc4cccnc4)C3C=C12
InChIInChI=1S/C21H28N2O2/c1-14-5-3-7-21(2)10-19-16(9-18(14)21)17(20(24)25-19)13-23-12-15-6-4-8-22-11-15/h4,6,8-9,11,14,16-17,19,23H,3,5,7,10,12-13H2,1-2H3
InChIKeyZQCAWWOBCZAYGY-UHFFFAOYSA-N
XLogP3.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3478981) is 5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)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-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1CCCC2(C)CC3OC(=O)C(CNCc4cccnc4)C3C=C12.
What is the InChIKey of 5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is ZQCAWWOBCZAYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14-5-3-7-21(2)10-19-16(9-18(14)21)17(20(24)25-19)13-23-12-15-6-4-8-22-11-15/h4,6,8-9,11,14,16-17,19,23H,3,5,7,10,12-13H2,1-2H3.
What are the key properties of 5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 340.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3478981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).