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

C33H36N6O4 — CID 57473392

IUPAC6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O
InChIInChI=1S/C33H36N6O4/c1-36(2)24-7-9-27-22(17-24)11-12-39(32(27)41)30-6-4-5-26(28(30)21-40)23-18-29(33(42)37(3)20-23)35-31-10-8-25(19-34-31)38-13-15-43-16-14-38/h4-10,17-20,40H,11-16,21H2,1-3H3,(H,34,35)
InChIKeyNKXNTWJLXPDDIK-UHFFFAOYSA-N
MW580.69 g/mol
LogP3.79
Rot. Bonds7

About 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-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-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 57473392) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-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-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID57473392
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O
InChIInChI=1S/C33H36N6O4/c1-36(2)24-7-9-27-22(17-24)11-12-39(32(27)41)30-6-4-5-26(28(30)21-40)23-18-29(33(42)37(3)20-23)35-31-10-8-25(19-34-31)38-13-15-43-16-14-38/h4-10,17-20,40H,11-16,21H2,1-3H3,(H,34,35)
InChIKeyNKXNTWJLXPDDIK-UHFFFAOYSA-N
XLogP3.79
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-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-yl-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-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 57473392) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-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-yl-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-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(N5CCOCC5)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-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is NKXNTWJLXPDDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-36(2)24-7-9-27-22(17-24)11-12-39(32(27)41)30-6-4-5-26(28(30)21-40)23-18-29(33(42)37(3)20-23)35-31-10-8-25(19-34-31)38-13-15-43-16-14-38/h4-10,17-20,40H,11-16,21H2,1-3H3,(H,34,35).
What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-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-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 580.69 g/mol, XLogP of 3.79, 7 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-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 57473392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).