2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde

C35H35N7O5 — CID 123515036

About 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde

2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde (PubChem CID 123515036) has the molecular formula C35H35N7O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde
• PubChem CID: 123515036
• Molecular Formula: C35H35N7O5
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.27
• IUPAC Name: 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde
• SMILES: [H]/N=C/C(C)(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)n3)c1C=O)C2=O
• InChI: InChI=1S/C35H35N7O5/c1-35(2,21-36)24-8-9-25-22(17-24)11-12-42(33(25)45)30-6-4-5-26(27(30)20-43)28-18-29(34(46)40(3)39-28)38-31-10-7-23(19-37-31)32(44)41-13-15-47-16-14-41/h4-10,17-21,36H,11-16H2,1-3H3,(H,37,38)/b36-21+
• InChIKey: JXPIUMAAZBNAQL-QLQYKETESA-N
• XLogP: 4.00
• TPSA: 150.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?

The IUPAC name of 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde (CID 123515036) is 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde.

What is the SMILES notation for 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?

The canonical SMILES for 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde is [H]/N=C/C(C)(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)n3)c1C=O)C2=O.

What is the InChIKey of 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?

The InChIKey is JXPIUMAAZBNAQL-QLQYKETESA-N. The full InChI is InChI=1S/C35H35N7O5/c1-35(2,21-36)24-8-9-25-22(17-24)11-12-42(33(25)45)30-6-4-5-26(27(30)20-43)28-18-29(34(46)40(3)39-28)38-31-10-7-23(19-37-31)32(44)41-13-15-47-16-14-41/h4-10,17-21,36H,11-16H2,1-3H3,(H,37,38)/b36-21+.

What are the key properties of 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?

2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde has a molecular weight of 633.71 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1-imino-2-methylpropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde is sourced from PubChem (CID 123515036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).