2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H23N5O4 — CID 55456552

IUPAC2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1
InChIInChI=1S/C24H23N5O4/c25-14-17-3-1-7-26-21(17)27-8-10-28(11-9-27)22(30)16-5-6-19-20(13-16)24(32)29(23(19)31)15-18-4-2-12-33-18/h1,3,5-7,13,18H,2,4,8-12,15H2
InChIKeyQRXRYKRXGYSQMO-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.69
Rot. Bonds4

About 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55456552) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55456552
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1
InChIInChI=1S/C24H23N5O4/c25-14-17-3-1-7-26-21(17)27-8-10-28(11-9-27)22(30)16-5-6-19-20(13-16)24(32)29(23(19)31)15-18-4-2-12-33-18/h1,3,5-7,13,18H,2,4,8-12,15H2
InChIKeyQRXRYKRXGYSQMO-UHFFFAOYSA-N
XLogP1.69
TPSA106.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55456552) is 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1.
What is the InChIKey of 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is QRXRYKRXGYSQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c25-14-17-3-1-7-26-21(17)27-8-10-28(11-9-27)22(30)16-5-6-19-20(13-16)24(32)29(23(19)31)15-18-4-2-12-33-18/h1,3,5-7,13,18H,2,4,8-12,15H2.
What are the key properties of 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 445.48 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55456552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).