trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid

C29H25N3O4 — CID 10480250

IUPACtrans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)ccc1[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C29H25N3O4/c1-16-12-18(7-10-21(16)23-14-24(23)29(35)36)17-4-2-5-20(13-17)32-15-25(28(34)31-19-8-9-19)26(33)22-6-3-11-30-27(22)32/h2-7,10-13,15,19,23-24H,8-9,14H2,1H3,(H,31,34)(H,35,36)/t23-,24+/m0/s1
InChIKeyGUSVKCRCYVHCEA-BJKOFHAPSA-N
MW479.54 g/mol
LogP4.44
Rot. Bonds6

About trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 10480250) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid
PubChem CID10480250
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Nametrans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)ccc1[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C29H25N3O4/c1-16-12-18(7-10-21(16)23-14-24(23)29(35)36)17-4-2-5-20(13-17)32-15-25(28(34)31-19-8-9-19)26(33)22-6-3-11-30-27(22)32/h2-7,10-13,15,19,23-24H,8-9,14H2,1H3,(H,31,34)(H,35,36)/t23-,24+/m0/s1
InChIKeyGUSVKCRCYVHCEA-BJKOFHAPSA-N
XLogP4.44
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid (CID 10480250) is trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)ccc1[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GUSVKCRCYVHCEA-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-16-12-18(7-10-21(16)23-14-24(23)29(35)36)17-4-2-5-20(13-17)32-15-25(28(34)31-19-8-9-19)26(33)22-6-3-11-30-27(22)32/h2-7,10-13,15,19,23-24H,8-9,14H2,1H3,(H,31,34)(H,35,36)/t23-,24+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10480250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).