1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid

C22H31N3O7 — CID 87576869

IUPAC1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid
SMILESO=C1C=CC(=O)N1CC1CCC(N2C(=O)CCC2=O)CC1.O=CNCCCCCC(=O)O
InChIInChI=1S/C15H18N2O4.C7H13NO3/c18-12-5-6-13(19)16(12)9-10-1-3-11(4-2-10)17-14(20)7-8-15(17)21;9-6-8-5-3-1-2-4-7(10)11/h5-6,10-11H,1-4,7-9H2;6H,1-5H2,(H,8,9)(H,10,11)
InChIKeyNVPPKKYZASWRBL-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.00
Rot. Bonds10

About 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid

1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid (PubChem CID 87576869) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid.

Molecular Properties

Compound Name1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid
PubChem CID87576869
Molecular FormulaC22H31N3O7
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Name1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid
SMILESO=C1C=CC(=O)N1CC1CCC(N2C(=O)CCC2=O)CC1.O=CNCCCCCC(=O)O
InChIInChI=1S/C15H18N2O4.C7H13NO3/c18-12-5-6-13(19)16(12)9-10-1-3-11(4-2-10)17-14(20)7-8-15(17)21;9-6-8-5-3-1-2-4-7(10)11/h5-6,10-11H,1-4,7-9H2;6H,1-5H2,(H,8,9)(H,10,11)
InChIKeyNVPPKKYZASWRBL-UHFFFAOYSA-N
XLogP1.00
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid?
The IUPAC name of 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid (CID 87576869) is 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid.
What is the SMILES notation for 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid?
The canonical SMILES for 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid is O=C1C=CC(=O)N1CC1CCC(N2C(=O)CCC2=O)CC1.O=CNCCCCCC(=O)O.
What is the InChIKey of 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid?
The InChIKey is NVPPKKYZASWRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4.C7H13NO3/c18-12-5-6-13(19)16(12)9-10-1-3-11(4-2-10)17-14(20)7-8-15(17)21;9-6-8-5-3-1-2-4-7(10)11/h5-6,10-11H,1-4,7-9H2;6H,1-5H2,(H,8,9)(H,10,11).
What are the key properties of 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid?
1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid has a molecular weight of 449.50 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione;6-formamidohexanoic acid is sourced from PubChem (CID 87576869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).