2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C23H28N4O3 — CID 126914400

About 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126914400) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
• PubChem CID: 126914400
• Molecular Formula: C23H28N4O3
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.22
• IUPAC Name: 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
• SMILES: O=C(C1Cc2ccccc2CO1)N1CCN(CCn2nc3c(cc2=O)CCC3)CC1
• InChI: InChI=1S/C23H28N4O3/c28-22-15-18-6-3-7-20(18)24-27(22)13-10-25-8-11-26(12-9-25)23(29)21-14-17-4-1-2-5-19(17)16-30-21/h1-2,4-5,15,21H,3,6-14,16H2
• InChIKey: IVWNFEPOQIWJBT-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The IUPAC name of 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126914400) is 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The canonical SMILES for 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=C(C1Cc2ccccc2CO1)N1CCN(CCn2nc3c(cc2=O)CCC3)CC1.

What is the InChIKey of 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The InChIKey is IVWNFEPOQIWJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-22-15-18-6-3-7-20(18)24-27(22)13-10-25-8-11-26(12-9-25)23(29)21-14-17-4-1-2-5-19(17)16-30-21/h1-2,4-5,15,21H,3,6-14,16H2.

What are the key properties of 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 408.50 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126914400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).