3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C23H27N3O4 — CID 7984777

IUPAC3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC[C@H](NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O4/c1-13(23-9-14-6-15(10-23)8-16(7-14)11-23)24-19(27)12-26-21(28)18-5-3-2-4-17(18)20(25-26)22(29)30/h2-5,13-16H,6-12H2,1H3,(H,24,27)(H,29,30)/t13-,14?,15?,16?,23?/m0/s1
InChIKeyJZGJQXHPIVCXDD-HDDXYUSQSA-N
MW409.49 g/mol
LogP2.82
Rot. Bonds5

About 3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 7984777) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID7984777
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC[C@H](NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O4/c1-13(23-9-14-6-15(10-23)8-16(7-14)11-23)24-19(27)12-26-21(28)18-5-3-2-4-17(18)20(25-26)22(29)30/h2-5,13-16H,6-12H2,1H3,(H,24,27)(H,29,30)/t13-,14?,15?,16?,23?/m0/s1
InChIKeyJZGJQXHPIVCXDD-HDDXYUSQSA-N
XLogP2.82
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 5030237
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 92678898
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675244
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354426
3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2549677
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
N-[1-(1-adamantyl)ethyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 4810008
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7242132
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7242129
3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470397
N-[1-(1-adamantyl)ethyl]-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 4804481

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 7984777) is 3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is C[C@H](NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is JZGJQXHPIVCXDD-HDDXYUSQSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-13(23-9-14-6-15(10-23)8-16(7-14)11-23)24-19(27)12-26-21(28)18-5-3-2-4-17(18)20(25-26)22(29)30/h2-5,13-16H,6-12H2,1H3,(H,24,27)(H,29,30)/t13-,14?,15?,16?,23?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 7984777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).