4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C29H31N3O5 — CID 91808632

IUPAC4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C4CCCC4)C3c3ccccc3OCC(C)C)cc2)no1
InChIInChI=1S/C29H31N3O5/c1-17(2)16-36-23-11-7-6-10-22(23)25-24(26(33)19-8-4-5-9-19)27(34)29(35)32(25)21-14-12-20(13-15-21)28-30-18(3)37-31-28/h6-7,10-15,17,19,24-25H,4-5,8-9,16H2,1-3H3
InChIKeyYMQRKYQPAORLQK-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.11
Rot. Bonds8

About 4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808632) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID91808632
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C4CCCC4)C3c3ccccc3OCC(C)C)cc2)no1
InChIInChI=1S/C29H31N3O5/c1-17(2)16-36-23-11-7-6-10-22(23)25-24(26(33)19-8-4-5-9-19)27(34)29(35)32(25)21-14-12-20(13-15-21)28-30-18(3)37-31-28/h6-7,10-15,17,19,24-25H,4-5,8-9,16H2,1-3H3
InChIKeyYMQRKYQPAORLQK-UHFFFAOYSA-N
XLogP5.11
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 91808632) is 4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C4CCCC4)C3c3ccccc3OCC(C)C)cc2)no1.
What is the InChIKey of 4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is YMQRKYQPAORLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-17(2)16-36-23-11-7-6-10-22(23)25-24(26(33)19-8-4-5-9-19)27(34)29(35)32(25)21-14-12-20(13-15-21)28-30-18(3)37-31-28/h6-7,10-15,17,19,24-25H,4-5,8-9,16H2,1-3H3.
What are the key properties of 4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentanecarbonyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[2-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).