2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one

C26H26N4O3 — CID 95067860

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one (PubChem CID 95067860) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one
• PubChem CID: 95067860
• Molecular Formula: C26H26N4O3
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.20
• IUPAC Name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one
• SMILES: C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CCC(=O)N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C26H26N4O3/c1-18-16-20-7-4-5-9-23(20)30(18)26(33)22-10-11-25(32)29(27-22)15-13-24(31)28-14-12-19-6-2-3-8-21(19)17-28/h2-11,18H,12-17H2,1H3/t18-/m1/s1
• InChIKey: QIDPIGSTZWXMFO-GOSISDBHSA-N
• XLogP: 2.81
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one?

The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one (CID 95067860) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one.

What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one?

The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one is C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CCC(=O)N2CCc3ccccc3C2)n1.

What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one?

The InChIKey is QIDPIGSTZWXMFO-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-18-16-20-7-4-5-9-23(20)30(18)26(33)22-10-11-25(32)29(27-22)15-13-24(31)28-14-12-19-6-2-3-8-21(19)17-28/h2-11,18H,12-17H2,1H3/t18-/m1/s1.

What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one?

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one has a molecular weight of 442.52 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 95067860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).