4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one

C30H21N5O2 — CID 66732085

IUPAC4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one
SMILESO=c1cc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)cc[nH]1
InChIInChI=1S/C30H21N5O2/c36-27-19-21(16-18-31-27)24-11-6-17-32-30(24)37-23-14-12-22(13-15-23)33-29-26-10-5-4-9-25(26)28(34-35-29)20-7-2-1-3-8-20/h1-19H,(H,31,36)(H,33,35)
InChIKeyOAGNXLRJDUCDIS-UHFFFAOYSA-N
MW483.53 g/mol
LogP6.58
Rot. Bonds6

About 4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one

4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one (PubChem CID 66732085) has the molecular formula C30H21N5O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one
PubChem CID66732085
Molecular FormulaC30H21N5O2
Molecular Weight483.53 g/mol
Exact Mass483.17
IUPAC Name4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one
SMILESO=c1cc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)cc[nH]1
InChIInChI=1S/C30H21N5O2/c36-27-19-21(16-18-31-27)24-11-6-17-32-30(24)37-23-14-12-22(13-15-23)33-29-26-10-5-4-9-25(26)28(34-35-29)20-7-2-1-3-8-20/h1-19H,(H,31,36)(H,33,35)
InChIKeyOAGNXLRJDUCDIS-UHFFFAOYSA-N
XLogP6.58
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one?
The IUPAC name of 4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one (CID 66732085) is 4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one is O=c1cc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)cc[nH]1.
What is the InChIKey of 4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one?
The InChIKey is OAGNXLRJDUCDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O2/c36-27-19-21(16-18-31-27)24-11-6-17-32-30(24)37-23-14-12-22(13-15-23)33-29-26-10-5-4-9-25(26)28(34-35-29)20-7-2-1-3-8-20/h1-19H,(H,31,36)(H,33,35).
What are the key properties of 4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one?
4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one has a molecular weight of 483.53 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 66732085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).