ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H34F3N3O3 — CID 58089501

IUPACethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(=O)CC(F)(F)F)Cc1ccccc13)C2
InChIInChI=1S/C26H34F3N3O3/c1-2-35-24(34)32-19-7-8-20(32)14-21(13-19)30-11-9-25(10-12-30)17-31(23(33)15-26(27,28)29)16-18-5-3-4-6-22(18)25/h3-6,19-21H,2,7-17H2,1H3
InChIKeyNVNWAKBLMWQOOP-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.47
Rot. Bonds3

About ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58089501) has the molecular formula C26H34F3N3O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58089501
Molecular FormulaC26H34F3N3O3
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC Nameethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(=O)CC(F)(F)F)Cc1ccccc13)C2
InChIInChI=1S/C26H34F3N3O3/c1-2-35-24(34)32-19-7-8-20(32)14-21(13-19)30-11-9-25(10-12-30)17-31(23(33)15-26(27,28)29)16-18-5-3-4-6-22(18)25/h3-6,19-21H,2,7-17H2,1H3
InChIKeyNVNWAKBLMWQOOP-UHFFFAOYSA-N
XLogP4.47
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58089501) is ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(=O)CC(F)(F)F)Cc1ccccc13)C2.
What is the InChIKey of ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NVNWAKBLMWQOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O3/c1-2-35-24(34)32-19-7-8-20(32)14-21(13-19)30-11-9-25(10-12-30)17-31(23(33)15-26(27,28)29)16-18-5-3-4-6-22(18)25/h3-6,19-21H,2,7-17H2,1H3.
What are the key properties of ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58089501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).