3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid

C26H23N3O3 — CID 71453123

IUPAC3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid
SMILESO=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C26H23N3O3/c30-24(8-2-7-23-14-13-20-6-3-15-27-25(20)29-23)28-17-18-9-11-19(12-10-18)21-4-1-5-22(16-21)26(31)32/h1,3-6,9-16H,2,7-8,17H2,(H,28,30)(H,31,32)
InChIKeyWKYHHIOAARWEET-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.63
Rot. Bonds8

About 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid

3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid (PubChem CID 71453123) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid
PubChem CID71453123
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid
SMILESO=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C26H23N3O3/c30-24(8-2-7-23-14-13-20-6-3-15-27-25(20)29-23)28-17-18-9-11-19(12-10-18)21-4-1-5-22(16-21)26(31)32/h1,3-6,9-16H,2,7-8,17H2,(H,28,30)(H,31,32)
InChIKeyWKYHHIOAARWEET-UHFFFAOYSA-N
XLogP4.63
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid (CID 71453123) is 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid is O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid?
The InChIKey is WKYHHIOAARWEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-24(8-2-7-23-14-13-20-6-3-15-27-25(20)29-23)28-17-18-9-11-19(12-10-18)21-4-1-5-22(16-21)26(31)32/h1,3-6,9-16H,2,7-8,17H2,(H,28,30)(H,31,32).
What are the key properties of 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid?
3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid has a molecular weight of 425.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71453123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).