3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide

C24H27N3O2 — CID 46539807

IUPAC3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
SMILESCC1CCCC(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1C
InChIInChI=1S/C24H27N3O2/c1-16-9-8-14-21(17(16)2)25-23(28)22-19-12-6-7-13-20(19)24(29)27(26-22)15-18-10-4-3-5-11-18/h3-7,10-13,16-17,21H,8-9,14-15H2,1-2H3,(H,25,28)
InChIKeyXLQAARFIJCOVHL-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.00
Rot. Bonds4

About 3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide

3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide (PubChem CID 46539807) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
PubChem CID46539807
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
SMILESCC1CCCC(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1C
InChIInChI=1S/C24H27N3O2/c1-16-9-8-14-21(17(16)2)25-23(28)22-19-12-6-7-13-20(19)24(29)27(26-22)15-18-10-4-3-5-11-18/h3-7,10-13,16-17,21H,8-9,14-15H2,1-2H3,(H,25,28)
InChIKeyXLQAARFIJCOVHL-UHFFFAOYSA-N
XLogP4.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520
3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2399947
3-benzyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 2472792
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide
CID 86960960
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 11889434
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 92698566
N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2107436
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 9051599
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide (CID 46539807) is 3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide is CC1CCCC(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1C.
What is the InChIKey of 3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is XLQAARFIJCOVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-16-9-8-14-21(17(16)2)25-23(28)22-19-12-6-7-13-20(19)24(29)27(26-22)15-18-10-4-3-5-11-18/h3-7,10-13,16-17,21H,8-9,14-15H2,1-2H3,(H,25,28).
What are the key properties of 3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 46539807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).