2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one

C17H25NO3 — CID 85349660

IUPAC2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one
SMILESCOn1ccc2c(c1=O)C1C(C)CC(C)CC1(C)C(C)O2
InChIInChI=1S/C17H25NO3/c1-10-8-11(2)15-14-13(6-7-18(20-5)16(14)19)21-12(3)17(15,4)9-10/h6-7,10-12,15H,8-9H2,1-5H3
InChIKeyDPARKPYITVXEDI-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.84
Rot. Bonds1

About 2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one

2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one (PubChem CID 85349660) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one
PubChem CID85349660
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one
SMILESCOn1ccc2c(c1=O)C1C(C)CC(C)CC1(C)C(C)O2
InChIInChI=1S/C17H25NO3/c1-10-8-11(2)15-14-13(6-7-18(20-5)16(14)19)21-12(3)17(15,4)9-10/h6-7,10-12,15H,8-9H2,1-5H3
InChIKeyDPARKPYITVXEDI-UHFFFAOYSA-N
XLogP2.84
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one?
The IUPAC name of 2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one (CID 85349660) is 2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one.
What is the SMILES notation for 2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one?
The canonical SMILES for 2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one is COn1ccc2c(c1=O)C1C(C)CC(C)CC1(C)C(C)O2.
What is the InChIKey of 2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one?
The InChIKey is DPARKPYITVXEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10-8-11(2)15-14-13(6-7-18(20-5)16(14)19)21-12(3)17(15,4)9-10/h6-7,10-12,15H,8-9H2,1-5H3.
What are the key properties of 2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one?
2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one is sourced from PubChem (CID 85349660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).