7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one

C25H23N3O5 — CID 5307358

IUPAC7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3C2=O)cc1
InChIInChI=1S/C25H23N3O5/c1-32-19-9-7-18(8-10-19)28-16-17-4-2-5-20(22(17)25(28)31)23(29)26-11-13-27(14-12-26)24(30)21-6-3-15-33-21/h2-10,15H,11-14,16H2,1H3
InChIKeyKKVJEPPHGWHDKW-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.05
Rot. Bonds4

About 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one

7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one (PubChem CID 5307358) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one
PubChem CID5307358
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3C2=O)cc1
InChIInChI=1S/C25H23N3O5/c1-32-19-9-7-18(8-10-19)28-16-17-4-2-5-20(22(17)25(28)31)23(29)26-11-13-27(14-12-26)24(30)21-6-3-15-33-21/h2-10,15H,11-14,16H2,1H3
InChIKeyKKVJEPPHGWHDKW-UHFFFAOYSA-N
XLogP3.05
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one?
The IUPAC name of 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one (CID 5307358) is 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one?
The canonical SMILES for 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one is COc1ccc(N2Cc3cccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3C2=O)cc1.
What is the InChIKey of 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one?
The InChIKey is KKVJEPPHGWHDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-32-19-9-7-18(8-10-19)28-16-17-4-2-5-20(22(17)25(28)31)23(29)26-11-13-27(14-12-26)24(30)21-6-3-15-33-21/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one?
7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one has a molecular weight of 445.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 5307358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).