2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one

C25H23N5O4 — CID 5307595

IUPAC2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
SMILESO=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C25H23N5O4/c31-23(28-11-13-29(14-12-28)25(33)22-6-3-15-34-22)17-30-24(32)20-5-2-1-4-19(20)21(27-30)16-18-7-9-26-10-8-18/h1-10,15H,11-14,16-17H2
InChIKeyOTTUXBCGUDUXKO-UHFFFAOYSA-N
MW457.49 g/mol
LogP1.96
Rot. Bonds5

About 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one

2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one (PubChem CID 5307595) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
PubChem CID5307595
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
SMILESO=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C25H23N5O4/c31-23(28-11-13-29(14-12-28)25(33)22-6-3-15-34-22)17-30-24(32)20-5-2-1-4-19(20)21(27-30)16-18-7-9-26-10-8-18/h1-10,15H,11-14,16-17H2
InChIKeyOTTUXBCGUDUXKO-UHFFFAOYSA-N
XLogP1.96
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
The IUPAC name of 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one (CID 5307595) is 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
The canonical SMILES for 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one is O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
The InChIKey is OTTUXBCGUDUXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c31-23(28-11-13-29(14-12-28)25(33)22-6-3-15-34-22)17-30-24(32)20-5-2-1-4-19(20)21(27-30)16-18-7-9-26-10-8-18/h1-10,15H,11-14,16-17H2.
What are the key properties of 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one has a molecular weight of 457.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 5307595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).