2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid

C30H25N5O4 — CID 54759364

IUPAC2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NCC(=O)O)c3)c2)cc(Nc2cccc3ncccc23)c1=O
InChIInChI=1S/C30H25N5O4/c1-2-35-30(39)27(33-25-13-5-12-24-23(25)11-6-14-31-24)17-26(34-35)21-9-3-7-19(15-21)20-8-4-10-22(16-20)29(38)32-18-28(36)37/h3-17,33H,2,18H2,1H3,(H,32,38)(H,36,37)
InChIKeyPZOHFIYPIAVVDL-UHFFFAOYSA-N
MW519.56 g/mol
LogP4.70
Rot. Bonds8

About 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid

2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid (PubChem CID 54759364) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid
PubChem CID54759364
Molecular FormulaC30H25N5O4
Molecular Weight519.56 g/mol
Exact Mass519.19
IUPAC Name2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NCC(=O)O)c3)c2)cc(Nc2cccc3ncccc23)c1=O
InChIInChI=1S/C30H25N5O4/c1-2-35-30(39)27(33-25-13-5-12-24-23(25)11-6-14-31-24)17-26(34-35)21-9-3-7-19(15-21)20-8-4-10-22(16-20)29(38)32-18-28(36)37/h3-17,33H,2,18H2,1H3,(H,32,38)(H,36,37)
InChIKeyPZOHFIYPIAVVDL-UHFFFAOYSA-N
XLogP4.70
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid (CID 54759364) is 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid is CCn1nc(-c2cccc(-c3cccc(C(=O)NCC(=O)O)c3)c2)cc(Nc2cccc3ncccc23)c1=O.
What is the InChIKey of 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid?
The InChIKey is PZOHFIYPIAVVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4/c1-2-35-30(39)27(33-25-13-5-12-24-23(25)11-6-14-31-24)17-26(34-35)21-9-3-7-19(15-21)20-8-4-10-22(16-20)29(38)32-18-28(36)37/h3-17,33H,2,18H2,1H3,(H,32,38)(H,36,37).
What are the key properties of 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid?
2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid has a molecular weight of 519.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 54759364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).