4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide

C23H19N5O2 — CID 121048797

IUPAC4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
SMILESC#CCn1nc(CNC(=O)c2ccc(Cn3ccnc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H19N5O2/c1-2-12-28-23(30)20-6-4-3-5-19(20)21(26-28)14-25-22(29)18-9-7-17(8-10-18)15-27-13-11-24-16-27/h1,3-11,13,16H,12,14-15H2,(H,25,29)
InChIKeySTMSQXUQANUUHU-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.20
Rot. Bonds6

About 4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide

4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide (PubChem CID 121048797) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
PubChem CID121048797
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
SMILESC#CCn1nc(CNC(=O)c2ccc(Cn3ccnc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H19N5O2/c1-2-12-28-23(30)20-6-4-3-5-19(20)21(26-28)14-25-22(29)18-9-7-17(8-10-18)15-27-13-11-24-16-27/h1,3-11,13,16H,12,14-15H2,(H,25,29)
InChIKeySTMSQXUQANUUHU-UHFFFAOYSA-N
XLogP2.20
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 121048778
4-(imidazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 43921854
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 43918036
2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048942
3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
CID 121049002
2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048991
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121049017
1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-9-oxofluorene-2-carboxamide
CID 37423564
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
4-(imidazol-1-ylmethyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 43918158

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide?
The IUPAC name of 4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide (CID 121048797) is 4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide is C#CCn1nc(CNC(=O)c2ccc(Cn3ccnc3)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide?
The InChIKey is STMSQXUQANUUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-2-12-28-23(30)20-6-4-3-5-19(20)21(26-28)14-25-22(29)18-9-7-17(8-10-18)15-27-13-11-24-16-27/h1,3-11,13,16H,12,14-15H2,(H,25,29).
What are the key properties of 4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide?
4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide has a molecular weight of 397.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 121048797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).