3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid

C29H23N5O5 — CID 135981264

IUPAC3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1nc(-c2ccnnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O
InChIInChI=1S/C29H23N5O5/c35-23(36)12-13-30-28(38)25-27(37)22-15-21(19-9-5-2-6-10-19)29(39)34(17-18-7-3-1-4-8-18)26(22)24(33-25)20-11-14-31-32-16-20/h1-11,14-16,37H,12-13,17H2,(H,30,38)(H,35,36)
InChIKeyPEUWKUJVYKLQOG-UHFFFAOYSA-N
MW521.53 g/mol
LogP3.48
Rot. Bonds8

About 3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid

3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid (PubChem CID 135981264) has the molecular formula C29H23N5O5 and a molecular weight of 521.53 g/mol. Its IUPAC name is 3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid
PubChem CID135981264
Molecular FormulaC29H23N5O5
Molecular Weight521.53 g/mol
Exact Mass521.17
IUPAC Name3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1nc(-c2ccnnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O
InChIInChI=1S/C29H23N5O5/c35-23(36)12-13-30-28(38)25-27(37)22-15-21(19-9-5-2-6-10-19)29(39)34(17-18-7-3-1-4-8-18)26(22)24(33-25)20-11-14-31-32-16-20/h1-11,14-16,37H,12-13,17H2,(H,30,38)(H,35,36)
InChIKeyPEUWKUJVYKLQOG-UHFFFAOYSA-N
XLogP3.48
TPSA147.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid (CID 135981264) is 3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)c1nc(-c2ccnnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O.
What is the InChIKey of 3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid?
The InChIKey is PEUWKUJVYKLQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O5/c35-23(36)12-13-30-28(38)25-27(37)22-15-21(19-9-5-2-6-10-19)29(39)34(17-18-7-3-1-4-8-18)26(22)24(33-25)20-11-14-31-32-16-20/h1-11,14-16,37H,12-13,17H2,(H,30,38)(H,35,36).
What are the key properties of 3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid?
3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid has a molecular weight of 521.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 135981264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).