(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one

C20H26N2O2 — CID 59107809

IUPAC(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C)CC[C@H]3[C@H](/C=C/c3ccccn3)[C@H]12
InChIInChI=1S/C20H26N2O2/c1-13-19-17(7-6-15-5-3-4-9-21-15)16-8-10-22(2)12-14(16)11-18(19)20(23)24-13/h3-7,9,13-14,16-19H,8,10-12H2,1-2H3/b7-6+/t13-,14-,16-,17+,18-,19+/m1/s1
InChIKeyYTERPPOPOHCYGT-BODYVORISA-N
MW326.44 g/mol
LogP2.86
Rot. Bonds2

About (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one

(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one (PubChem CID 59107809) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one.

Molecular Properties

Compound Name(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
PubChem CID59107809
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C)CC[C@H]3[C@H](/C=C/c3ccccn3)[C@H]12
InChIInChI=1S/C20H26N2O2/c1-13-19-17(7-6-15-5-3-4-9-21-15)16-8-10-22(2)12-14(16)11-18(19)20(23)24-13/h3-7,9,13-14,16-19H,8,10-12H2,1-2H3/b7-6+/t13-,14-,16-,17+,18-,19+/m1/s1
InChIKeyYTERPPOPOHCYGT-BODYVORISA-N
XLogP2.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
The IUPAC name of (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one (CID 59107809) is (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one.
What is the SMILES notation for (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
The canonical SMILES for (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one is C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C)CC[C@H]3[C@H](/C=C/c3ccccn3)[C@H]12.
What is the InChIKey of (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
The InChIKey is YTERPPOPOHCYGT-BODYVORISA-N. The full InChI is InChI=1S/C20H26N2O2/c1-13-19-17(7-6-15-5-3-4-9-21-15)16-8-10-22(2)12-14(16)11-18(19)20(23)24-13/h3-7,9,13-14,16-19H,8,10-12H2,1-2H3/b7-6+/t13-,14-,16-,17+,18-,19+/m1/s1.
What are the key properties of (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one has a molecular weight of 326.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-pyridin-2-ylethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one is sourced from PubChem (CID 59107809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).