3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide

C27H26N6O4 — CID 3236326

IUPAC3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H26N6O4/c1-37-20-11-9-19(10-12-20)33-27(36)22-7-3-2-6-21(22)25(30-33)26(35)29-18-24(34)32-16-14-31(15-17-32)23-8-4-5-13-28-23/h2-13H,14-18H2,1H3,(H,29,35)
InChIKeyNAGXLSKTCQEABE-UHFFFAOYSA-N
MW498.54 g/mol
LogP1.87
Rot. Bonds6

About 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide

3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide (PubChem CID 3236326) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide
PubChem CID3236326
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H26N6O4/c1-37-20-11-9-19(10-12-20)33-27(36)22-7-3-2-6-21(22)25(30-33)26(35)29-18-24(34)32-16-14-31(15-17-32)23-8-4-5-13-28-23/h2-13H,14-18H2,1H3,(H,29,35)
InChIKeyNAGXLSKTCQEABE-UHFFFAOYSA-N
XLogP1.87
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
Nicotinamide, N-benzyl-2-(p-methoxyanilino)-
CID 1440879
N-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-N-pyridin-2-yl-benzamide
CID 9823206
N-[4-[[2-(ethylcarbamoyl)-4-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141503867
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-2-oxo-1-phenyl-1,8-naphthyridine-3-carboxamide
CID 141503871
1-(4-methoxyphenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141503885
N-[4-[[2-(ethylcarbamoyl)-4-pyridinyl]oxy]phenyl]-2-oxo-1-phenyl-1,8-naphthyridine-3-carboxamide
CID 141503886
1-(4-fluorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141503895
3-[(4-Methoxyphenyl)amino]-2-pyridin-2-ylisoindolin-1-one
CID 16194350
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-(1-piperidinyl)-3-pyridinecarboxamide
CID 652311
N-(4-methoxyphenyl)-2-[(2-phenylethyl)amino]nicotinamide
CID 715271
8-(4-Methoxyphenyl)-6-phenyl-2-piperazin-1-ylpteridin-7-one
CID 3233475

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide (CID 3236326) is 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide?
The InChIKey is NAGXLSKTCQEABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-37-20-11-9-19(10-12-20)33-27(36)22-7-3-2-6-21(22)25(30-33)26(35)29-18-24(34)32-16-14-31(15-17-32)23-8-4-5-13-28-23/h2-13H,14-18H2,1H3,(H,29,35).
What are the key properties of 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide?
3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 3236326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).