6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

C26H29N3O3 — CID 90891250

IUPAC6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(-c2cccc(N3CCc4cc(N(C)C)ccc4C3=O)c2CO)cn(C)c1=O
InChIInChI=1S/C26H29N3O3/c1-5-17-13-19(15-28(4)25(17)31)21-7-6-8-24(23(21)16-30)29-12-11-18-14-20(27(2)3)9-10-22(18)26(29)32/h6-10,13-15,30H,5,11-12,16H2,1-4H3
InChIKeyBBCAXXUMTOLTLR-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.38
Rot. Bonds5

About 6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 90891250) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID90891250
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(-c2cccc(N3CCc4cc(N(C)C)ccc4C3=O)c2CO)cn(C)c1=O
InChIInChI=1S/C26H29N3O3/c1-5-17-13-19(15-28(4)25(17)31)21-7-6-8-24(23(21)16-30)29-12-11-18-14-20(27(2)3)9-10-22(18)26(29)32/h6-10,13-15,30H,5,11-12,16H2,1-4H3
InChIKeyBBCAXXUMTOLTLR-UHFFFAOYSA-N
XLogP3.38
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 90891250) is 6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is CCc1cc(-c2cccc(N3CCc4cc(N(C)C)ccc4C3=O)c2CO)cn(C)c1=O.
What is the InChIKey of 6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BBCAXXUMTOLTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-5-17-13-19(15-28(4)25(17)31)21-7-6-8-24(23(21)16-30)29-12-11-18-14-20(27(2)3)9-10-22(18)26(29)32/h6-10,13-15,30H,5,11-12,16H2,1-4H3.
What are the key properties of 6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 431.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90891250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).