N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide

C29H22N4O3 — CID 121049623

IUPACN-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C29H22N4O3/c34-28(27-22-11-3-5-13-25(22)36-26-14-6-4-12-23(26)27)31-17-24-20-9-1-2-10-21(20)29(35)33(32-24)18-19-8-7-15-30-16-19/h1-16,27H,17-18H2,(H,31,34)
InChIKeyZBARGMCTOUXZOM-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.39
Rot. Bonds5

About N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide

N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide (PubChem CID 121049623) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide
PubChem CID121049623
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC NameN-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C29H22N4O3/c34-28(27-22-11-3-5-13-25(22)36-26-14-6-4-12-23(26)27)31-17-24-20-9-1-2-10-21(20)29(35)33(32-24)18-19-8-7-15-30-16-19/h1-16,27H,17-18H2,(H,31,34)
InChIKeyZBARGMCTOUXZOM-UHFFFAOYSA-N
XLogP4.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-oxo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide
CID 121049626
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049468
1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049429
2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049696
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733
(E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 121049481
5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
CID 121049488
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 N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide (CID 121049623) is N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide is O=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide?
The InChIKey is ZBARGMCTOUXZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c34-28(27-22-11-3-5-13-25(22)36-26-14-6-4-12-23(26)27)31-17-24-20-9-1-2-10-21(20)29(35)33(32-24)18-19-8-7-15-30-16-19/h1-16,27H,17-18H2,(H,31,34).
What are the key properties of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide?
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 121049623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).