ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate

C29H39F3N2O4 — CID 71222194

IUPACethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate
SMILESCCOC(=O)CCCN(C1CCOCC1)[C@@H]1CC[C@@]2(C1)C(=O)N1Cc3cc(C(F)(F)F)ccc3CC1C2C
InChIInChI=1S/C29H39F3N2O4/c1-3-38-26(35)5-4-12-33(23-9-13-37-14-10-23)24-8-11-28(17-24)19(2)25-16-20-6-7-22(29(30,31)32)15-21(20)18-34(25)27(28)36/h6-7,15,19,23-25H,3-5,8-14,16-18H2,1-2H3/t19?,24-,25?,28+/m1/s1
InChIKeyXCSICJSWPBHLBV-SXFRMWBFSA-N
MW536.64 g/mol
LogP4.97
Rot. Bonds7

About ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate

ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate (PubChem CID 71222194) has the molecular formula C29H39F3N2O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate
PubChem CID71222194
Molecular FormulaC29H39F3N2O4
Molecular Weight536.64 g/mol
Exact Mass536.29
IUPAC Nameethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate
SMILESCCOC(=O)CCCN(C1CCOCC1)[C@@H]1CC[C@@]2(C1)C(=O)N1Cc3cc(C(F)(F)F)ccc3CC1C2C
InChIInChI=1S/C29H39F3N2O4/c1-3-38-26(35)5-4-12-33(23-9-13-37-14-10-23)24-8-11-28(17-24)19(2)25-16-20-6-7-22(29(30,31)32)15-21(20)18-34(25)27(28)36/h6-7,15,19,23-25H,3-5,8-14,16-18H2,1-2H3/t19?,24-,25?,28+/m1/s1
InChIKeyXCSICJSWPBHLBV-SXFRMWBFSA-N
XLogP4.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate (CID 71222194) is ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate is CCOC(=O)CCCN(C1CCOCC1)[C@@H]1CC[C@@]2(C1)C(=O)N1Cc3cc(C(F)(F)F)ccc3CC1C2C.
What is the InChIKey of ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate?
The InChIKey is XCSICJSWPBHLBV-SXFRMWBFSA-N. The full InChI is InChI=1S/C29H39F3N2O4/c1-3-38-26(35)5-4-12-33(23-9-13-37-14-10-23)24-8-11-28(17-24)19(2)25-16-20-6-7-22(29(30,31)32)15-21(20)18-34(25)27(28)36/h6-7,15,19,23-25H,3-5,8-14,16-18H2,1-2H3/t19?,24-,25?,28+/m1/s1.
What are the key properties of ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate?
ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate has a molecular weight of 536.64 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate is sourced from PubChem (CID 71222194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).