7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid

C20H24N4O5 — CID 171637107

IUPAC7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1ccc2c(=O)n(C3CCC(=O)NC3=O)ncc2c1
InChIInChI=1S/C20H24N4O5/c25-17-9-8-16(19(28)23-17)24-20(29)15-7-6-14(11-13(15)12-22-24)21-10-4-2-1-3-5-18(26)27/h6-7,11-12,16,21H,1-5,8-10H2,(H,26,27)(H,23,25,28)
InChIKeyTTWKDNFDYLUBMY-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.82
Rot. Bonds9

About 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid

7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid (PubChem CID 171637107) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
PubChem CID171637107
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1ccc2c(=O)n(C3CCC(=O)NC3=O)ncc2c1
InChIInChI=1S/C20H24N4O5/c25-17-9-8-16(19(28)23-17)24-20(29)15-7-6-14(11-13(15)12-22-24)21-10-4-2-1-3-5-18(26)27/h6-7,11-12,16,21H,1-5,8-10H2,(H,26,27)(H,23,25,28)
InChIKeyTTWKDNFDYLUBMY-UHFFFAOYSA-N
XLogP1.82
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid
CID 171637123
7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid
CID 155177682
4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid
CID 175430667
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid
CID 167462909
3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 172555183
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate
CID 166142061
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
N-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]tridecanamide
CID 170207210
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 176899227
tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate
CID 166142025
5-(14-aminotetradecylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169450048

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid (CID 171637107) is 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid is O=C(O)CCCCCCNc1ccc2c(=O)n(C3CCC(=O)NC3=O)ncc2c1.
What is the InChIKey of 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid?
The InChIKey is TTWKDNFDYLUBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c25-17-9-8-16(19(28)23-17)24-20(29)15-7-6-14(11-13(15)12-22-24)21-10-4-2-1-3-5-18(26)27/h6-7,11-12,16,21H,1-5,8-10H2,(H,26,27)(H,23,25,28).
What are the key properties of 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid?
7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid has a molecular weight of 400.44 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid is sourced from PubChem (CID 171637107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).