2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one

C22H25N3O3 — CID 6619600

IUPAC2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one
SMILESCOCCN1Cc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2C1=O
InChIInChI=1S/C22H25N3O3/c1-28-15-14-25-16-17-6-5-9-19(20(17)22(25)27)21(26)24-12-10-23(11-13-24)18-7-3-2-4-8-18/h2-9H,10-16H2,1H3
InChIKeyKBODBGDAZYWWDP-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.25
Rot. Bonds5

About 2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one

2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one (PubChem CID 6619600) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one
PubChem CID6619600
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one
SMILESCOCCN1Cc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2C1=O
InChIInChI=1S/C22H25N3O3/c1-28-15-14-25-16-17-6-5-9-19(20(17)22(25)27)21(26)24-12-10-23(11-13-24)18-7-3-2-4-8-18/h2-9H,10-16H2,1H3
InChIKeyKBODBGDAZYWWDP-UHFFFAOYSA-N
XLogP2.25
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one?
The IUPAC name of 2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one (CID 6619600) is 2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one is COCCN1Cc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2C1=O.
What is the InChIKey of 2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one?
The InChIKey is KBODBGDAZYWWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-15-14-25-16-17-6-5-9-19(20(17)22(25)27)21(26)24-12-10-23(11-13-24)18-7-3-2-4-8-18/h2-9H,10-16H2,1H3.
What are the key properties of 2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one?
2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one has a molecular weight of 379.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-3H-isoindol-1-one is sourced from PubChem (CID 6619600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).