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

C34H38N6O4 — CID 59216513

IUPAC6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(CN5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O
InChIInChI=1S/C34H38N6O4/c1-37(2)26-8-9-28-24(17-26)11-12-40(33(28)42)31-6-4-5-27(29(31)22-41)25-18-30(34(43)38(3)21-25)36-32-10-7-23(19-35-32)20-39-13-15-44-16-14-39/h4-10,17-19,21,41H,11-16,20,22H2,1-3H3,(H,35,36)
InChIKeyGSSQBAWVERXTQR-UHFFFAOYSA-N
MW594.72 g/mol
LogP3.78
Rot. Bonds8

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

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59216513) has the molecular formula C34H38N6O4 and a molecular weight of 594.72 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID59216513
Molecular FormulaC34H38N6O4
Molecular Weight594.72 g/mol
Exact Mass594.30
IUPAC Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(CN5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O
InChIInChI=1S/C34H38N6O4/c1-37(2)26-8-9-28-24(17-26)11-12-40(33(28)42)31-6-4-5-27(29(31)22-41)25-18-30(34(43)38(3)21-25)36-32-10-7-23(19-35-32)20-39-13-15-44-16-14-39/h4-10,17-19,21,41H,11-16,20,22H2,1-3H3,(H,35,36)
InChIKeyGSSQBAWVERXTQR-UHFFFAOYSA-N
XLogP3.78
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 59216513) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(CN5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O.
What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GSSQBAWVERXTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O4/c1-37(2)26-8-9-28-24(17-26)11-12-40(33(28)42)31-6-4-5-27(29(31)22-41)25-18-30(34(43)38(3)21-25)36-32-10-7-23(19-35-32)20-39-13-15-44-16-14-39/h4-10,17-19,21,41H,11-16,20,22H2,1-3H3,(H,35,36).
What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 594.72 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59216513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).