N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide

C28H22N4O2 — CID 121049574

IUPACN-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
SMILESO=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H22N4O2/c33-27(23-14-12-22(13-15-23)21-8-2-1-3-9-21)30-18-26-24-10-4-5-11-25(24)28(34)32(31-26)19-20-7-6-16-29-17-20/h1-17H,18-19H2,(H,30,33)
InChIKeyZHMQQNKNSNSDQD-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.44
Rot. Bonds6

About N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide

N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide (PubChem CID 121049574) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
PubChem CID121049574
Molecular FormulaC28H22N4O2
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC NameN-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
SMILESO=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H22N4O2/c33-27(23-14-12-22(13-15-23)21-8-2-1-3-9-21)30-18-26-24-10-4-5-11-25(24)28(34)32(31-26)19-20-7-6-16-29-17-20/h1-17H,18-19H2,(H,30,33)
InChIKeyZHMQQNKNSNSDQD-UHFFFAOYSA-N
XLogP4.44
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049525
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-propan-2-yloxybenzamide
CID 121049532
3-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049522
5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
CID 121049488
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]furan-2-carboxamide
CID 121049617
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579
2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049530
2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049468
3-methoxy-1-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyrazole-4-carboxamide
CID 121049658
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733
1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049429

Frequently Asked Questions

What is the IUPAC name of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide?
The IUPAC name of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide (CID 121049574) is N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide?
The canonical SMILES for N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide is O=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide?
The InChIKey is ZHMQQNKNSNSDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2/c33-27(23-14-12-22(13-15-23)21-8-2-1-3-9-21)30-18-26-24-10-4-5-11-25(24)28(34)32(31-26)19-20-7-6-16-29-17-20/h1-17H,18-19H2,(H,30,33).
What are the key properties of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide?
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide has a molecular weight of 446.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 121049574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).