3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid

C22H23N3O7 — CID 174713284

IUPAC3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid
SMILESCOc1ccc(CCn2ccc3c(O)c(C(=O)NCCC(=O)O)ncc3c2=O)c(OC)c1
InChIInChI=1S/C22H23N3O7/c1-31-14-4-3-13(17(11-14)32-2)6-9-25-10-7-15-16(22(25)30)12-24-19(20(15)28)21(29)23-8-5-18(26)27/h3-4,7,10-12,28H,5-6,8-9H2,1-2H3,(H,23,29)(H,26,27)
InChIKeyIAEIIBSRMSVFBK-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.57
Rot. Bonds9

About 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid

3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid (PubChem CID 174713284) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid
PubChem CID174713284
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid
SMILESCOc1ccc(CCn2ccc3c(O)c(C(=O)NCCC(=O)O)ncc3c2=O)c(OC)c1
InChIInChI=1S/C22H23N3O7/c1-31-14-4-3-13(17(11-14)32-2)6-9-25-10-7-15-16(22(25)30)12-24-19(20(15)28)21(29)23-8-5-18(26)27/h3-4,7,10-12,28H,5-6,8-9H2,1-2H3,(H,23,29)(H,26,27)
InChIKeyIAEIIBSRMSVFBK-UHFFFAOYSA-N
XLogP1.57
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

[7-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-8-oxo-2,7-naphthyridin-3-yl] N-methylcarbamate
CID 122512388
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
2-[[4-hydroxy-1-[(2-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carbonyl]amino]acetic acid;2-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carbonyl]amino]acetic acid
CID 68859882
N-[(2,4-dimethoxyphenyl)methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 46590301
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
CID 63362848
2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid
CID 170790056
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
N-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332402
3-[(4-methoxy-2-prop-2-enoxybenzoyl)amino]propanoic acid
CID 120515258
ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate
CID 174713299
3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
2-(2,4-dimethoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 43389932

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid (CID 174713284) is 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid is COc1ccc(CCn2ccc3c(O)c(C(=O)NCCC(=O)O)ncc3c2=O)c(OC)c1.
What is the InChIKey of 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is IAEIIBSRMSVFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-31-14-4-3-13(17(11-14)32-2)6-9-25-10-7-15-16(22(25)30)12-24-19(20(15)28)21(29)23-8-5-18(26)27/h3-4,7,10-12,28H,5-6,8-9H2,1-2H3,(H,23,29)(H,26,27).
What are the key properties of 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid?
3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 441.44 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[2-(2,4-dimethoxyphenyl)ethyl]-4-hydroxy-8-oxo-2,7-naphthyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 174713284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).