2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H25N3O4 — CID 56683302

IUPAC2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIInChI=1S/C29H25N3O4/c33-26-22-5-2-12-30-27(22)32(16-25(26)28(34)31-15-17-6-7-17)21-4-1-3-20(13-21)18-8-10-19(11-9-18)23-14-24(23)29(35)36/h1-5,8-13,16-17,23-24H,6-7,14-15H2,(H,31,34)(H,35,36)
InChIKeyJJOFHTMQOOJCKZ-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.38
Rot. Bonds7

About 2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 56683302) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID56683302
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIInChI=1S/C29H25N3O4/c33-26-22-5-2-12-30-27(22)32(16-25(26)28(34)31-15-17-6-7-17)21-4-1-3-20(13-21)18-8-10-19(11-9-18)23-14-24(23)29(35)36/h1-5,8-13,16-17,23-24H,6-7,14-15H2,(H,31,34)(H,35,36)
InChIKeyJJOFHTMQOOJCKZ-UHFFFAOYSA-N
XLogP4.38
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 56683302) is 2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(NCC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O.
What is the InChIKey of 2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JJOFHTMQOOJCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c33-26-22-5-2-12-30-27(22)32(16-25(26)28(34)31-15-17-6-7-17)21-4-1-3-20(13-21)18-8-10-19(11-9-18)23-14-24(23)29(35)36/h1-5,8-13,16-17,23-24H,6-7,14-15H2,(H,31,34)(H,35,36).
What are the key properties of 2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 56683302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).