3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide

C27H26N4O2 — CID 56559107

IUPAC3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc2)C1
InChIInChI=1S/C27H26N4O2/c1-19-15-16-30(17-19)22-13-11-21(12-14-22)28-26(32)25-23-9-5-6-10-24(23)27(33)31(29-25)18-20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3,(H,28,32)
InChIKeyULFOLFDVTWFQKI-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.54
Rot. Bonds5

About 3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide (PubChem CID 56559107) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
PubChem CID56559107
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc2)C1
InChIInChI=1S/C27H26N4O2/c1-19-15-16-30(17-19)22-13-11-21(12-14-22)28-26(32)25-23-9-5-6-10-24(23)27(33)31(29-25)18-20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3,(H,28,32)
InChIKeyULFOLFDVTWFQKI-UHFFFAOYSA-N
XLogP4.54
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide
CID 56559070
3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide
CID 98394146
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 55375447
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035
1-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrrole-2-carboxamide
CID 56557962
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 9051599
3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 30873907
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide (CID 56559107) is 3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide is CC1CCN(c2ccc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc2)C1.
What is the InChIKey of 3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is ULFOLFDVTWFQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-19-15-16-30(17-19)22-13-11-21(12-14-22)28-26(32)25-23-9-5-6-10-24(23)27(33)31(29-25)18-20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3,(H,28,32).
What are the key properties of 3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 56559107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).