3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one

C25H22N2O2 — CID 71812016

IUPAC3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2ccccc2OCc2cccc3cccnc23)c2c1C(=O)CCC2
InChIInChI=1S/C25H22N2O2/c1-16-23-20(11-5-12-21(23)28)25(27-16)19-10-2-3-13-22(19)29-15-18-8-4-7-17-9-6-14-26-24(17)18/h2-4,6-10,13-14,27H,5,11-12,15H2,1H3
InChIKeyGVLVEXRNIGZXQG-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.64
Rot. Bonds4

About 3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one

3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one (PubChem CID 71812016) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one.

Molecular Properties

Compound Name3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one
PubChem CID71812016
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2ccccc2OCc2cccc3cccnc23)c2c1C(=O)CCC2
InChIInChI=1S/C25H22N2O2/c1-16-23-20(11-5-12-21(23)28)25(27-16)19-10-2-3-13-22(19)29-15-18-8-4-7-17-9-6-14-26-24(17)18/h2-4,6-10,13-14,27H,5,11-12,15H2,1H3
InChIKeyGVLVEXRNIGZXQG-UHFFFAOYSA-N
XLogP5.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one?
The IUPAC name of 3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one (CID 71812016) is 3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one.
What is the SMILES notation for 3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one?
The canonical SMILES for 3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one is Cc1[nH]c(-c2ccccc2OCc2cccc3cccnc23)c2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one?
The InChIKey is GVLVEXRNIGZXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-16-23-20(11-5-12-21(23)28)25(27-16)19-10-2-3-13-22(19)29-15-18-8-4-7-17-9-6-14-26-24(17)18/h2-4,6-10,13-14,27H,5,11-12,15H2,1H3.
What are the key properties of 3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one?
3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one has a molecular weight of 382.46 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(quinolin-8-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one is sourced from PubChem (CID 71812016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).