3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide

C19H22N4O3 — CID 167881409

IUPAC3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CCCC2(C#N)CCOCC2)c(=O)c2ccccc12
InChIInChI=1S/C19H22N4O3/c1-21-17(24)16-14-5-2-3-6-15(14)18(25)23(22-16)10-4-7-19(13-20)8-11-26-12-9-19/h2-3,5-6H,4,7-12H2,1H3,(H,21,24)
InChIKeySYUYGTPHIHFVDC-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.86
Rot. Bonds5

About 3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide

3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 167881409) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide
PubChem CID167881409
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CCCC2(C#N)CCOCC2)c(=O)c2ccccc12
InChIInChI=1S/C19H22N4O3/c1-21-17(24)16-14-5-2-3-6-15(14)18(25)23(22-16)10-4-7-19(13-20)8-11-26-12-9-19/h2-3,5-6H,4,7-12H2,1H3,(H,21,24)
InChIKeySYUYGTPHIHFVDC-UHFFFAOYSA-N
XLogP1.86
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 9120294
3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide
CID 42942523
N-[1-(aminomethyl)cyclopentyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119564885
3-[[(2S)-2-ethylmorpholin-4-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 34895099
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 7921273
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811932
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 40672341

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide (CID 167881409) is 3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide is CNC(=O)c1nn(CCCC2(C#N)CCOCC2)c(=O)c2ccccc12.
What is the InChIKey of 3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is SYUYGTPHIHFVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-21-17(24)16-14-5-2-3-6-15(14)18(25)23(22-16)10-4-7-19(13-20)8-11-26-12-9-19/h2-3,5-6H,4,7-12H2,1H3,(H,21,24).
What are the key properties of 3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide?
3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 167881409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).