1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate

C22H29N5O6 — CID 175430674

IUPAC1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate
SMILESCC(OCCNc1cccc2cnn(C3CCC(=O)NC3=O)c(=O)c12)OC(=O)NC(C)(C)C
InChIInChI=1S/C22H29N5O6/c1-13(33-21(31)26-22(2,3)4)32-11-10-23-15-7-5-6-14-12-24-27(20(30)18(14)15)16-8-9-17(28)25-19(16)29/h5-7,12-13,16,23H,8-11H2,1-4H3,(H,26,31)(H,25,28,29)
InChIKeyAHTLTWJVTTZQGY-UHFFFAOYSA-N
MW459.50 g/mol
LogP1.67
Rot. Bonds7

About 1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate

1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate (PubChem CID 175430674) has the molecular formula C22H29N5O6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate
PubChem CID175430674
Molecular FormulaC22H29N5O6
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate
SMILESCC(OCCNc1cccc2cnn(C3CCC(=O)NC3=O)c(=O)c12)OC(=O)NC(C)(C)C
InChIInChI=1S/C22H29N5O6/c1-13(33-21(31)26-22(2,3)4)32-11-10-23-15-7-5-6-14-12-24-27(20(30)18(14)15)16-8-9-17(28)25-19(16)29/h5-7,12-13,16,23H,8-11H2,1-4H3,(H,26,31)(H,25,28,29)
InChIKeyAHTLTWJVTTZQGY-UHFFFAOYSA-N
XLogP1.67
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 170209294
6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid
CID 171637123
3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione
CID 166142021
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
CID 166141933
3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride
CID 166141932
3-[8-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142060
N-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]tridecanamide
CID 170207210
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate
CID 154675468
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
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]oxyethyl carbamate
CID 175430666
6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexyl carbamate
CID 175406178

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate?
The IUPAC name of 1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate (CID 175430674) is 1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate?
The canonical SMILES for 1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate is CC(OCCNc1cccc2cnn(C3CCC(=O)NC3=O)c(=O)c12)OC(=O)NC(C)(C)C.
What is the InChIKey of 1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate?
The InChIKey is AHTLTWJVTTZQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6/c1-13(33-21(31)26-22(2,3)4)32-11-10-23-15-7-5-6-14-12-24-27(20(30)18(14)15)16-8-9-17(28)25-19(16)29/h5-7,12-13,16,23H,8-11H2,1-4H3,(H,26,31)(H,25,28,29).
What are the key properties of 1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate?
1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate has a molecular weight of 459.50 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 175430674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).