3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid

C29H27N3O4 — CID 10254618

IUPAC3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1)C(=O)O
InChIInChI=1S/C29H27N3O4/c1-29(2,28(35)36)16-18-8-10-19(11-9-18)20-5-3-6-22(15-20)32-17-24(27(34)31-21-12-13-21)25(33)23-7-4-14-30-26(23)32/h3-11,14-15,17,21H,12-13,16H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyUBPADFUJANMBLR-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.60
Rot. Bonds7

About 3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 10254618) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID10254618
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1)C(=O)O
InChIInChI=1S/C29H27N3O4/c1-29(2,28(35)36)16-18-8-10-19(11-9-18)20-5-3-6-22(15-20)32-17-24(27(34)31-21-12-13-21)25(33)23-7-4-14-30-26(23)32/h3-11,14-15,17,21H,12-13,16H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyUBPADFUJANMBLR-UHFFFAOYSA-N
XLogP4.60
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid (CID 10254618) is 3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is UBPADFUJANMBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-29(2,28(35)36)16-18-8-10-19(11-9-18)20-5-3-6-22(15-20)32-17-24(27(34)31-21-12-13-21)25(33)23-7-4-14-30-26(23)32/h3-11,14-15,17,21H,12-13,16H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 481.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 10254618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).