10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one

C22H27NO3 — CID 122234478

IUPAC10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
SMILESCCCC1Oc2c(-c3ccccc3)c[nH]c(=O)c2C2C(CO)CCCC12
InChIInChI=1S/C22H27NO3/c1-2-7-18-16-11-6-10-15(13-24)19(16)20-21(26-18)17(12-23-22(20)25)14-8-4-3-5-9-14/h3-5,8-9,12,15-16,18-19,24H,2,6-7,10-11,13H2,1H3,(H,23,25)
InChIKeyPYHFMJGSORHQPT-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.10
Rot. Bonds4

About 10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one

10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one (PubChem CID 122234478) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one.

Molecular Properties

Compound Name10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
PubChem CID122234478
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
SMILESCCCC1Oc2c(-c3ccccc3)c[nH]c(=O)c2C2C(CO)CCCC12
InChIInChI=1S/C22H27NO3/c1-2-7-18-16-11-6-10-15(13-24)19(16)20-21(26-18)17(12-23-22(20)25)14-8-4-3-5-9-14/h3-5,8-9,12,15-16,18-19,24H,2,6-7,10-11,13H2,1H3,(H,23,25)
InChIKeyPYHFMJGSORHQPT-UHFFFAOYSA-N
XLogP4.10
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one?
The IUPAC name of 10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one (CID 122234478) is 10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one.
What is the SMILES notation for 10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one?
The canonical SMILES for 10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one is CCCC1Oc2c(-c3ccccc3)c[nH]c(=O)c2C2C(CO)CCCC12.
What is the InChIKey of 10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one?
The InChIKey is PYHFMJGSORHQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-7-18-16-11-6-10-15(13-24)19(16)20-21(26-18)17(12-23-22(20)25)14-8-4-3-5-9-14/h3-5,8-9,12,15-16,18-19,24H,2,6-7,10-11,13H2,1H3,(H,23,25).
What are the key properties of 10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one?
10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one has a molecular weight of 353.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one is sourced from PubChem (CID 122234478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).