2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one

C25H24N6O2 — CID 126915791

IUPAC2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one
SMILESO=C(c1nccc2ccccc12)N1CCN(CCn2nc(-c3ccncc3)ccc2=O)CC1
InChIInChI=1S/C25H24N6O2/c32-23-6-5-22(20-7-10-26-11-8-20)28-31(23)18-15-29-13-16-30(17-14-29)25(33)24-21-4-2-1-3-19(21)9-12-27-24/h1-12H,13-18H2
InChIKeyARCISBOMTSMABD-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.31
Rot. Bonds5

About 2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one

2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one (PubChem CID 126915791) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one
PubChem CID126915791
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one
SMILESO=C(c1nccc2ccccc12)N1CCN(CCn2nc(-c3ccncc3)ccc2=O)CC1
InChIInChI=1S/C25H24N6O2/c32-23-6-5-22(20-7-10-26-11-8-20)28-31(23)18-15-29-13-16-30(17-14-29)25(33)24-21-4-2-1-3-19(21)9-12-27-24/h1-12H,13-18H2
InChIKeyARCISBOMTSMABD-UHFFFAOYSA-N
XLogP2.31
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one (CID 126915791) is 2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one is O=C(c1nccc2ccccc12)N1CCN(CCn2nc(-c3ccncc3)ccc2=O)CC1.
What is the InChIKey of 2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one?
The InChIKey is ARCISBOMTSMABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c32-23-6-5-22(20-7-10-26-11-8-20)28-31(23)18-15-29-13-16-30(17-14-29)25(33)24-21-4-2-1-3-19(21)9-12-27-24/h1-12H,13-18H2.
What are the key properties of 2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one?
2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one has a molecular weight of 440.51 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one is sourced from PubChem (CID 126915791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).