1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea

C24H23N5O3 — CID 121049733

IUPAC1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2nn(Cc3cccnc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H23N5O3/c1-32-19-10-8-17(9-11-19)14-26-24(31)27-15-22-20-6-2-3-7-21(20)23(30)29(28-22)16-18-5-4-12-25-13-18/h2-13H,14-16H2,1H3,(H2,26,27,31)
InChIKeyCFOMKNTVJGOBCL-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.85
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea

1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea (PubChem CID 121049733) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
PubChem CID121049733
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2nn(Cc3cccnc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H23N5O3/c1-32-19-10-8-17(9-11-19)14-26-24(31)27-15-22-20-6-2-3-7-21(20)23(30)29(28-22)16-18-5-4-12-25-13-18/h2-13H,14-16H2,1H3,(H2,26,27,31)
InChIKeyCFOMKNTVJGOBCL-UHFFFAOYSA-N
XLogP2.85
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea with MolForge

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Related Compounds

1-(2,3-dimethoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049726
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579
1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049745
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-propan-2-yloxybenzamide
CID 121049532
3-methoxy-1-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyrazole-4-carboxamide
CID 121049658
1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049708
1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049429
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]furan-2-carboxamide
CID 121049617
2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049530
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
3,4-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049525

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea (CID 121049733) is 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea is COc1ccc(CNC(=O)NCc2nn(Cc3cccnc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The InChIKey is CFOMKNTVJGOBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-32-19-10-8-17(9-11-19)14-26-24(31)27-15-22-20-6-2-3-7-21(20)23(30)29(28-22)16-18-5-4-12-25-13-18/h2-13H,14-16H2,1H3,(H2,26,27,31).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea has a molecular weight of 429.48 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea is sourced from PubChem (CID 121049733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).