2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide

C33H36N6O5 — CID 59216468

IUPAC2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(Nc2cc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C33H36N6O5/c1-36(2)23-9-11-26-21(15-23)13-14-39(32(26)42)29-8-6-7-25(27(29)19-40)22-16-28(33(43)38(5)18-22)35-30-12-10-24(17-34-30)44-20-31(41)37(3)4/h6-12,15-18,40H,13-14,19-20H2,1-5H3,(H,34,35)
InChIKeyGADQTQRIARTCCF-UHFFFAOYSA-N
MW596.69 g/mol
LogP3.42
Rot. Bonds9

About 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide

2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide (PubChem CID 59216468) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide
PubChem CID59216468
Molecular FormulaC33H36N6O5
Molecular Weight596.69 g/mol
Exact Mass596.27
IUPAC Name2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(Nc2cc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C33H36N6O5/c1-36(2)23-9-11-26-21(15-23)13-14-39(32(26)42)29-8-6-7-25(27(29)19-40)22-16-28(33(43)38(5)18-22)35-30-12-10-24(17-34-30)44-20-31(41)37(3)4/h6-12,15-18,40H,13-14,19-20H2,1-5H3,(H,34,35)
InChIKeyGADQTQRIARTCCF-UHFFFAOYSA-N
XLogP3.42
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide with MolForge

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Launch Full Analysis

Related Compounds

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 59216444
6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 59216539
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44548490
6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44547386
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44548805
6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 90891250
2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate
CID 158082079
6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 57473390
6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 90811569
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 59138915
6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 78324339
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 59138981

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide (CID 59216468) is 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc(Nc2cc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide?
The InChIKey is GADQTQRIARTCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-36(2)23-9-11-26-21(15-23)13-14-39(32(26)42)29-8-6-7-25(27(29)19-40)22-16-28(33(43)38(5)18-22)35-30-12-10-24(17-34-30)44-20-31(41)37(3)4/h6-12,15-18,40H,13-14,19-20H2,1-5H3,(H,34,35).
What are the key properties of 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide?
2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide has a molecular weight of 596.69 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 59216468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).