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

C26H27F3N2O5 — CID 58376379

IUPACmethyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H27F3N2O5/c1-35-22(32)19-14-21-18(13-20(19)26(27,28)29)15-25(9-5-6-10-25)23(33)31(21)12-11-30-24(34)36-16-17-7-3-2-4-8-17/h2-4,7-8,13-14H,5-6,9-12,15-16H2,1H3,(H,30,34)
InChIKeyMEAFLLGYKKRUPO-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.87
Rot. Bonds6

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

methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate (PubChem CID 58376379) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate
PubChem CID58376379
Molecular FormulaC26H27F3N2O5
Molecular Weight504.51 g/mol
Exact Mass504.19
IUPAC Namemethyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H27F3N2O5/c1-35-22(32)19-14-21-18(13-20(19)26(27,28)29)15-25(9-5-6-10-25)23(33)31(21)12-11-30-24(34)36-16-17-7-3-2-4-8-17/h2-4,7-8,13-14H,5-6,9-12,15-16H2,1H3,(H,30,34)
InChIKeyMEAFLLGYKKRUPO-UHFFFAOYSA-N
XLogP4.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate?
The IUPAC name of methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate (CID 58376379) is methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate?
The canonical SMILES for methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate is COC(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate?
The InChIKey is MEAFLLGYKKRUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-35-22(32)19-14-21-18(13-20(19)26(27,28)29)15-25(9-5-6-10-25)23(33)31(21)12-11-30-24(34)36-16-17-7-3-2-4-8-17/h2-4,7-8,13-14H,5-6,9-12,15-16H2,1H3,(H,30,34).
What are the key properties of methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate?
methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate has a molecular weight of 504.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate is sourced from PubChem (CID 58376379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).