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

C25H31F3N2O3 — CID 71104616

IUPACmethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(C2CCC3(C2)C(=O)N2Cc4cc(C(F)(F)F)ccc4CC2C3C)C1
InChIInChI=1S/C25H31F3N2O3/c1-15-21-11-17-3-4-19(25(26,27)28)10-18(17)14-30(21)23(32)24(15)7-5-20(12-24)29-8-6-16(13-29)9-22(31)33-2/h3-4,10,15-16,20-21H,5-9,11-14H2,1-2H3
InChIKeyOIYOREAHUKOIFY-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.03
Rot. Bonds3

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

methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate (PubChem CID 71104616) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate
PubChem CID71104616
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Namemethyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(C2CCC3(C2)C(=O)N2Cc4cc(C(F)(F)F)ccc4CC2C3C)C1
InChIInChI=1S/C25H31F3N2O3/c1-15-21-11-17-3-4-19(25(26,27)28)10-18(17)14-30(21)23(32)24(15)7-5-20(12-24)29-8-6-16(13-29)9-22(31)33-2/h3-4,10,15-16,20-21H,5-9,11-14H2,1-2H3
InChIKeyOIYOREAHUKOIFY-UHFFFAOYSA-N
XLogP4.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate (CID 71104616) is methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(C2CCC3(C2)C(=O)N2Cc4cc(C(F)(F)F)ccc4CC2C3C)C1.
What is the InChIKey of methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate?
The InChIKey is OIYOREAHUKOIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-15-21-11-17-3-4-19(25(26,27)28)10-18(17)14-30(21)23(32)24(15)7-5-20(12-24)29-8-6-16(13-29)9-22(31)33-2/h3-4,10,15-16,20-21H,5-9,11-14H2,1-2H3.
What are the key properties of methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate?
methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate has a molecular weight of 464.53 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 71104616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).