6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid

C19H22N4O5 — CID 171637123

IUPAC6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCNc1cccc2cnn(C3CCC(=O)NC3=O)c(=O)c12
InChIInChI=1S/C19H22N4O5/c24-15-9-8-14(18(27)22-15)23-19(28)17-12(11-21-23)5-4-6-13(17)20-10-3-1-2-7-16(25)26/h4-6,11,14,20H,1-3,7-10H2,(H,25,26)(H,22,24,27)
InChIKeySWPHNESXCUDTCA-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.43
Rot. Bonds8

About 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid

6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid (PubChem CID 171637123) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid
PubChem CID171637123
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCNc1cccc2cnn(C3CCC(=O)NC3=O)c(=O)c12
InChIInChI=1S/C19H22N4O5/c24-15-9-8-14(18(27)22-15)23-19(28)17-12(11-21-23)5-4-6-13(17)20-10-3-1-2-7-16(25)26/h4-6,11,14,20H,1-3,7-10H2,(H,25,26)(H,22,24,27)
InChIKeySWPHNESXCUDTCA-UHFFFAOYSA-N
XLogP1.43
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.43
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'}

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Related Compounds

N-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]tridecanamide
CID 170207210
7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
CID 171637107
3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 170209294
3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione
CID 166142021
1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate
CID 175430674
3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166141933
3-[8-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142063
3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride
CID 166141932
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate
CID 154675468
3-[8-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142060
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexanoate
CID 167386080
6-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]hexanoic acid
CID 154675498

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid?
The IUPAC name of 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid (CID 171637123) is 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid is O=C(O)CCCCCNc1cccc2cnn(C3CCC(=O)NC3=O)c(=O)c12.
What is the InChIKey of 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid?
The InChIKey is SWPHNESXCUDTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c24-15-9-8-14(18(27)22-15)23-19(28)17-12(11-21-23)5-4-6-13(17)20-10-3-1-2-7-16(25)26/h4-6,11,14,20H,1-3,7-10H2,(H,25,26)(H,22,24,27).
What are the key properties of 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid?
6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid has a molecular weight of 386.41 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid is sourced from PubChem (CID 171637123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).