4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide

C25H22N6O3 — CID 55763020

IUPAC4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c2ccccc2c1=O
InChIInChI=1S/C25H22N6O3/c1-16(2)31-24(33)20-11-4-3-10-19(20)22(28-31)23(32)26-18-9-7-8-17(14-18)15-30-25(34)29-13-6-5-12-21(29)27-30/h3-14,16H,15H2,1-2H3,(H,26,32)
InChIKeyLXYIRMRAAGDVIV-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.09
Rot. Bonds5

About 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide

4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 55763020) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID55763020
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c2ccccc2c1=O
InChIInChI=1S/C25H22N6O3/c1-16(2)31-24(33)20-11-4-3-10-19(20)22(28-31)23(32)26-18-9-7-8-17(14-18)15-30-25(34)29-13-6-5-12-21(29)27-30/h3-14,16H,15H2,1-2H3,(H,26,32)
InChIKeyLXYIRMRAAGDVIV-UHFFFAOYSA-N
XLogP3.09
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide (CID 55763020) is 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is LXYIRMRAAGDVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-16(2)31-24(33)20-11-4-3-10-19(20)22(28-31)23(32)26-18-9-7-8-17(14-18)15-30-25(34)29-13-6-5-12-21(29)27-30/h3-14,16H,15H2,1-2H3,(H,26,32).
What are the key properties of 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide?
4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 55763020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).