ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate

C27H35F3N2O3 — CID 71104614

IUPACethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(C2CCC3(C2)C(=O)N2Cc4cc(C(F)(F)F)ccc4CC2C3C)C1
InChIInChI=1S/C27H35F3N2O3/c1-3-35-24(33)11-18-5-4-10-31(15-18)22-8-9-26(14-22)17(2)23-13-19-6-7-21(27(28,29)30)12-20(19)16-32(23)25(26)34/h6-7,12,17-18,22-23H,3-5,8-11,13-16H2,1-2H3
InChIKeyOXYMTSUIRRSPLI-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.81
Rot. Bonds4

About ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate

ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate (PubChem CID 71104614) has the molecular formula C27H35F3N2O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate
PubChem CID71104614
Molecular FormulaC27H35F3N2O3
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC Nameethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(C2CCC3(C2)C(=O)N2Cc4cc(C(F)(F)F)ccc4CC2C3C)C1
InChIInChI=1S/C27H35F3N2O3/c1-3-35-24(33)11-18-5-4-10-31(15-18)22-8-9-26(14-22)17(2)23-13-19-6-7-21(27(28,29)30)12-20(19)16-32(23)25(26)34/h6-7,12,17-18,22-23H,3-5,8-11,13-16H2,1-2H3
InChIKeyOXYMTSUIRRSPLI-UHFFFAOYSA-N
XLogP4.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate (CID 71104614) is ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(C2CCC3(C2)C(=O)N2Cc4cc(C(F)(F)F)ccc4CC2C3C)C1.
What is the InChIKey of ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate?
The InChIKey is OXYMTSUIRRSPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O3/c1-3-35-24(33)11-18-5-4-10-31(15-18)22-8-9-26(14-22)17(2)23-13-19-6-7-21(27(28,29)30)12-20(19)16-32(23)25(26)34/h6-7,12,17-18,22-23H,3-5,8-11,13-16H2,1-2H3.
What are the key properties of ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate?
ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate has a molecular weight of 492.58 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]piperidin-3-yl]acetate is sourced from PubChem (CID 71104614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).