(6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one

C23H27NO3 — CID 11024923

IUPAC(6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one
SMILESC/C=C/[C@@H]1Oc2c(-c3ccccc3)cn(OC)c(=O)c2[C@@H]2[C@H]1CCC[C@H]2C
InChIInChI=1S/C23H27NO3/c1-4-9-19-17-13-8-10-15(2)20(17)21-22(27-19)18(14-24(26-3)23(21)25)16-11-6-5-7-12-16/h4-7,9,11-12,14-15,17,19-20H,8,10,13H2,1-3H3/b9-4+/t15-,17+,19+,20+/m1/s1
InChIKeyORZSZSIBAZFLLT-NGNDUIQYSA-N
MW365.47 g/mol
LogP4.43
Rot. Bonds3

About (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one

(6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one (PubChem CID 11024923) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one.

Molecular Properties

Compound Name(6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one
PubChem CID11024923
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one
SMILESC/C=C/[C@@H]1Oc2c(-c3ccccc3)cn(OC)c(=O)c2[C@@H]2[C@H]1CCC[C@H]2C
InChIInChI=1S/C23H27NO3/c1-4-9-19-17-13-8-10-15(2)20(17)21-22(27-19)18(14-24(26-3)23(21)25)16-11-6-5-7-12-16/h4-7,9,11-12,14-15,17,19-20H,8,10,13H2,1-3H3/b9-4+/t15-,17+,19+,20+/m1/s1
InChIKeyORZSZSIBAZFLLT-NGNDUIQYSA-N
XLogP4.43
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one?
The IUPAC name of (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one (CID 11024923) is (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one.
What is the SMILES notation for (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one?
The canonical SMILES for (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one is C/C=C/[C@@H]1Oc2c(-c3ccccc3)cn(OC)c(=O)c2[C@@H]2[C@H]1CCC[C@H]2C.
What is the InChIKey of (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one?
The InChIKey is ORZSZSIBAZFLLT-NGNDUIQYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-4-9-19-17-13-8-10-15(2)20(17)21-22(27-19)18(14-24(26-3)23(21)25)16-11-6-5-7-12-16/h4-7,9,11-12,14-15,17,19-20H,8,10,13H2,1-3H3/b9-4+/t15-,17+,19+,20+/m1/s1.
What are the key properties of (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one?
(6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one has a molecular weight of 365.47 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,10R,10aS)-2-methoxy-10-methyl-4-phenyl-6-[(E)-prop-1-enyl]-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one is sourced from PubChem (CID 11024923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).