2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid

C34H34N6O6 — CID 59216491

IUPAC2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)c3)c1C(=O)O)C2=O
InChIInChI=1S/C34H34N6O6/c1-37(2)24-8-9-26-21(17-24)11-12-40(32(26)42)28-6-4-5-25(30(28)34(44)45)23-18-27(33(43)38(3)20-23)36-29-10-7-22(19-35-29)31(41)39-13-15-46-16-14-39/h4-10,17-20H,11-16H2,1-3H3,(H,35,36)(H,44,45)
InChIKeyBUXYZIAGSNONSE-UHFFFAOYSA-N
MW622.68 g/mol
LogP3.63
Rot. Bonds7

About 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid

2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid (PubChem CID 59216491) has the molecular formula C34H34N6O6 and a molecular weight of 622.68 g/mol. Its IUPAC name is 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid
PubChem CID59216491
Molecular FormulaC34H34N6O6
Molecular Weight622.68 g/mol
Exact Mass622.25
IUPAC Name2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)c3)c1C(=O)O)C2=O
InChIInChI=1S/C34H34N6O6/c1-37(2)24-8-9-26-21(17-24)11-12-40(32(26)42)28-6-4-5-25(30(28)34(44)45)23-18-27(33(43)38(3)20-23)36-29-10-7-22(19-35-29)31(41)39-13-15-46-16-14-39/h4-10,17-20H,11-16H2,1-3H3,(H,35,36)(H,44,45)
InChIKeyBUXYZIAGSNONSE-UHFFFAOYSA-N
XLogP3.63
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.68
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid (CID 59216491) is 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)c3)c1C(=O)O)C2=O.
What is the InChIKey of 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid?
The InChIKey is BUXYZIAGSNONSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O6/c1-37(2)24-8-9-26-21(17-24)11-12-40(32(26)42)28-6-4-5-25(30(28)34(44)45)23-18-27(33(43)38(3)20-23)36-29-10-7-22(19-35-29)31(41)39-13-15-46-16-14-39/h4-10,17-20H,11-16H2,1-3H3,(H,35,36)(H,44,45).
What are the key properties of 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid?
2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid has a molecular weight of 622.68 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzoic acid is sourced from PubChem (CID 59216491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).