(9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone

C21H27NO4 — CID 70578814

IUPAC(9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone
SMILESCOc1cccc2c1OC1CCCC3CNCC(C(=O)C4CCOC4)C231
InChIInChI=1S/C21H27NO4/c1-24-17-6-3-5-15-20(17)26-18-7-2-4-14-10-22-11-16(21(14,15)18)19(23)13-8-9-25-12-13/h3,5-6,13-14,16,18,22H,2,4,7-12H2,1H3
InChIKeyJRNHBFLJGMUKJK-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.32
Rot. Bonds3

About (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone

(9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone (PubChem CID 70578814) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone
PubChem CID70578814
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone
SMILESCOc1cccc2c1OC1CCCC3CNCC(C(=O)C4CCOC4)C231
InChIInChI=1S/C21H27NO4/c1-24-17-6-3-5-15-20(17)26-18-7-2-4-14-10-22-11-16(21(14,15)18)19(23)13-8-9-25-12-13/h3,5-6,13-14,16,18,22H,2,4,7-12H2,1H3
InChIKeyJRNHBFLJGMUKJK-UHFFFAOYSA-N
XLogP2.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone?
The IUPAC name of (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone (CID 70578814) is (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone?
The canonical SMILES for (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone is COc1cccc2c1OC1CCCC3CNCC(C(=O)C4CCOC4)C231.
What is the InChIKey of (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone?
The InChIKey is JRNHBFLJGMUKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-24-17-6-3-5-15-20(17)26-18-7-2-4-14-10-22-11-16(21(14,15)18)19(23)13-8-9-25-12-13/h3,5-6,13-14,16,18,22H,2,4,7-12H2,1H3.
What are the key properties of (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone?
(9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone has a molecular weight of 357.45 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-1-yl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 70578814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).