4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C21H28N2O3 — CID 3719235

IUPAC4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCC=C2CC3OC(=O)C(CNCc4cccnc4)C3C(O)C21C
InChIInChI=1S/C21H28N2O3/c1-13-5-3-7-15-9-17-18(19(24)21(13,15)2)16(20(25)26-17)12-23-11-14-6-4-8-22-10-14/h4,6-8,10,13,16-19,23-24H,3,5,9,11-12H2,1-2H3
InChIKeyNHHKEFYVZYRAMM-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.46
Rot. Bonds4

About 4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3719235) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3719235
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCC=C2CC3OC(=O)C(CNCc4cccnc4)C3C(O)C21C
InChIInChI=1S/C21H28N2O3/c1-13-5-3-7-15-9-17-18(19(24)21(13,15)2)16(20(25)26-17)12-23-11-14-6-4-8-22-10-14/h4,6-8,10,13,16-19,23-24H,3,5,9,11-12H2,1-2H3
InChIKeyNHHKEFYVZYRAMM-UHFFFAOYSA-N
XLogP2.46
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3719235) is 4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1CCC=C2CC3OC(=O)C(CNCc4cccnc4)C3C(O)C21C.
What is the InChIKey of 4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is NHHKEFYVZYRAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13-5-3-7-15-9-17-18(19(24)21(13,15)2)16(20(25)26-17)12-23-11-14-6-4-8-22-10-14/h4,6-8,10,13,16-19,23-24H,3,5,9,11-12H2,1-2H3.
What are the key properties of 4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 356.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4a,5-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3719235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).