2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one

C34H34F2N6O5 — CID 59216485

IUPAC2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C(F)F)c3)c1CO)C2=O
InChIInChI=1S/C34H34F2N6O5/c1-39(2)24-7-8-26-21(16-24)10-11-41(32(26)45)29-5-3-4-25(27(29)20-43)23-17-28(33(46)42(19-23)34(35)36)38-30-9-6-22(18-37-30)31(44)40-12-14-47-15-13-40/h3-9,16-19,34,43H,10-15,20H2,1-2H3,(H,37,38)
InChIKeyGSQYWRSSLMZCTQ-UHFFFAOYSA-N
MW644.68 g/mol
LogP4.28
Rot. Bonds8

About 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one

2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one (PubChem CID 59216485) has the molecular formula C34H34F2N6O5 and a molecular weight of 644.68 g/mol. Its IUPAC name is 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one
PubChem CID59216485
Molecular FormulaC34H34F2N6O5
Molecular Weight644.68 g/mol
Exact Mass644.26
IUPAC Name2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C(F)F)c3)c1CO)C2=O
InChIInChI=1S/C34H34F2N6O5/c1-39(2)24-7-8-26-21(16-24)10-11-41(32(26)45)29-5-3-4-25(27(29)20-43)23-17-28(33(46)42(19-23)34(35)36)38-30-9-6-22(18-37-30)31(44)40-12-14-47-15-13-40/h3-9,16-19,34,43H,10-15,20H2,1-2H3,(H,37,38)
InChIKeyGSQYWRSSLMZCTQ-UHFFFAOYSA-N
XLogP4.28
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.68
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one (CID 59216485) is 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C(F)F)c3)c1CO)C2=O.
What is the InChIKey of 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one?
The InChIKey is GSQYWRSSLMZCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O5/c1-39(2)24-7-8-26-21(16-24)10-11-41(32(26)45)29-5-3-4-25(27(29)20-43)23-17-28(33(46)42(19-23)34(35)36)38-30-9-6-22(18-37-30)31(44)40-12-14-47-15-13-40/h3-9,16-19,34,43H,10-15,20H2,1-2H3,(H,37,38).
What are the key properties of 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one?
2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one has a molecular weight of 644.68 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(difluoromethyl)-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59216485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).