3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide

C27H25N3O3 — CID 38454779

IUPAC3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESO=C(Nc1ccc(OC2CCCC2)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H25N3O3/c31-26(28-20-14-16-22(17-15-20)33-21-10-4-5-11-21)25-23-12-6-7-13-24(23)27(32)30(29-25)18-19-8-2-1-3-9-19/h1-3,6-9,12-17,21H,4-5,10-11,18H2,(H,28,31)
InChIKeyHCEYYKRAYFTIQJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.02
Rot. Bonds6

About 3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide

3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 38454779) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID38454779
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESO=C(Nc1ccc(OC2CCCC2)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H25N3O3/c31-26(28-20-14-16-22(17-15-20)33-21-10-4-5-11-21)25-23-12-6-7-13-24(23)27(32)30(29-25)18-19-8-2-1-3-9-19/h1-3,6-9,12-17,21H,4-5,10-11,18H2,(H,28,31)
InChIKeyHCEYYKRAYFTIQJ-UHFFFAOYSA-N
XLogP5.02
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035
3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 30873907
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
CID 56559107
3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301
3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide
CID 55722140
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 55375447
3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide
CID 98394146
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide (CID 38454779) is 3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide is O=C(Nc1ccc(OC2CCCC2)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is HCEYYKRAYFTIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c31-26(28-20-14-16-22(17-15-20)33-21-10-4-5-11-21)25-23-12-6-7-13-24(23)27(32)30(29-25)18-19-8-2-1-3-9-19/h1-3,6-9,12-17,21H,4-5,10-11,18H2,(H,28,31).
What are the key properties of 3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 38454779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).