1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one

C25H27N3O3 — CID 91493308

IUPAC1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one
SMILESCCN1CCc2ccc(C(=O)Cn3ccc(OCc4ccc(C)cn4)cc3=O)cc2C1
InChIInChI=1S/C25H27N3O3/c1-3-27-10-8-19-5-6-20(12-21(19)15-27)24(29)16-28-11-9-23(13-25(28)30)31-17-22-7-4-18(2)14-26-22/h4-7,9,11-14H,3,8,10,15-17H2,1-2H3
InChIKeyAQDFORUSIPYQBS-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.39
Rot. Bonds7

About 1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one

1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one (PubChem CID 91493308) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one
PubChem CID91493308
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one
SMILESCCN1CCc2ccc(C(=O)Cn3ccc(OCc4ccc(C)cn4)cc3=O)cc2C1
InChIInChI=1S/C25H27N3O3/c1-3-27-10-8-19-5-6-20(12-21(19)15-27)24(29)16-28-11-9-23(13-25(28)30)31-17-22-7-4-18(2)14-26-22/h4-7,9,11-14H,3,8,10,15-17H2,1-2H3
InChIKeyAQDFORUSIPYQBS-UHFFFAOYSA-N
XLogP3.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one (CID 91493308) is 1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one is CCN1CCc2ccc(C(=O)Cn3ccc(OCc4ccc(C)cn4)cc3=O)cc2C1.
What is the InChIKey of 1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one?
The InChIKey is AQDFORUSIPYQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-27-10-8-19-5-6-20(12-21(19)15-27)24(29)16-28-11-9-23(13-25(28)30)31-17-22-7-4-18(2)14-26-22/h4-7,9,11-14H,3,8,10,15-17H2,1-2H3.
What are the key properties of 1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one?
1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one has a molecular weight of 417.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one is sourced from PubChem (CID 91493308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).