[1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate

C31H34N2O3 — CID 87352558

IUPAC[1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate
SMILESCCCCCc1ccc(Nc2ccc(-c3ccc4c(c3)C(=O)N(C3(OC=O)CCCC3)C4)cc2)cc1
InChIInChI=1S/C31H34N2O3/c1-2-3-4-7-23-8-14-27(15-9-23)32-28-16-12-24(13-17-28)25-10-11-26-21-33(30(35)29(26)20-25)31(36-22-34)18-5-6-19-31/h8-17,20,22,32H,2-7,18-19,21H2,1H3
InChIKeyYAMZJYHGODDKTO-UHFFFAOYSA-N
MW482.62 g/mol
LogP7.23
Rot. Bonds10

About [1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate

[1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate (PubChem CID 87352558) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is [1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate.

Molecular Properties

Compound Name[1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate
PubChem CID87352558
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name[1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate
SMILESCCCCCc1ccc(Nc2ccc(-c3ccc4c(c3)C(=O)N(C3(OC=O)CCCC3)C4)cc2)cc1
InChIInChI=1S/C31H34N2O3/c1-2-3-4-7-23-8-14-27(15-9-23)32-28-16-12-24(13-17-28)25-10-11-26-21-33(30(35)29(26)20-25)31(36-22-34)18-5-6-19-31/h8-17,20,22,32H,2-7,18-19,21H2,1H3
InChIKeyYAMZJYHGODDKTO-UHFFFAOYSA-N
XLogP7.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate?
The IUPAC name of [1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate (CID 87352558) is [1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate.
What is the SMILES notation for [1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate?
The canonical SMILES for [1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate is CCCCCc1ccc(Nc2ccc(-c3ccc4c(c3)C(=O)N(C3(OC=O)CCCC3)C4)cc2)cc1.
What is the InChIKey of [1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate?
The InChIKey is YAMZJYHGODDKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-2-3-4-7-23-8-14-27(15-9-23)32-28-16-12-24(13-17-28)25-10-11-26-21-33(30(35)29(26)20-25)31(36-22-34)18-5-6-19-31/h8-17,20,22,32H,2-7,18-19,21H2,1H3.
What are the key properties of [1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate?
[1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate has a molecular weight of 482.62 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate is sourced from PubChem (CID 87352558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).