2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid

C25H25F3N2O5 — CID 58375992

IUPAC2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid
SMILESO=C(NCCN1C(=O)C2(CCCC2)Cc2cc(C(F)(F)F)c(C(=O)O)cc21)OCc1ccccc1
InChIInChI=1S/C25H25F3N2O5/c26-25(27,28)19-12-17-14-24(8-4-5-9-24)22(33)30(20(17)13-18(19)21(31)32)11-10-29-23(34)35-15-16-6-2-1-3-7-16/h1-3,6-7,12-13H,4-5,8-11,14-15H2,(H,29,34)(H,31,32)
InChIKeyPVSIRLHIZAKGTM-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.78
Rot. Bonds6

About 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid

2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid (PubChem CID 58375992) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid
PubChem CID58375992
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid
SMILESO=C(NCCN1C(=O)C2(CCCC2)Cc2cc(C(F)(F)F)c(C(=O)O)cc21)OCc1ccccc1
InChIInChI=1S/C25H25F3N2O5/c26-25(27,28)19-12-17-14-24(8-4-5-9-24)22(33)30(20(17)13-18(19)21(31)32)11-10-29-23(34)35-15-16-6-2-1-3-7-16/h1-3,6-7,12-13H,4-5,8-11,14-15H2,(H,29,34)(H,31,32)
InChIKeyPVSIRLHIZAKGTM-UHFFFAOYSA-N
XLogP4.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid?
The IUPAC name of 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid (CID 58375992) is 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid.
What is the SMILES notation for 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid?
The canonical SMILES for 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid is O=C(NCCN1C(=O)C2(CCCC2)Cc2cc(C(F)(F)F)c(C(=O)O)cc21)OCc1ccccc1.
What is the InChIKey of 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid?
The InChIKey is PVSIRLHIZAKGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c26-25(27,28)19-12-17-14-24(8-4-5-9-24)22(33)30(20(17)13-18(19)21(31)32)11-10-29-23(34)35-15-16-6-2-1-3-7-16/h1-3,6-7,12-13H,4-5,8-11,14-15H2,(H,29,34)(H,31,32).
What are the key properties of 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid?
2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid has a molecular weight of 490.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid is sourced from PubChem (CID 58375992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).