ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate

C31H41N3O2 — CID 58089619

IUPACethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate
SMILESCCOC(=O)N1CC2CCC1CC(N1CCC3(CC1)CN(c1cccc(C)c1)Cc1ccccc13)C2
InChIInChI=1S/C31H41N3O2/c1-3-36-30(35)34-20-24-11-12-27(34)19-28(18-24)32-15-13-31(14-16-32)22-33(26-9-6-7-23(2)17-26)21-25-8-4-5-10-29(25)31/h4-10,17,24,27-28H,3,11-16,18-22H2,1-2H3
InChIKeyPZYJSPNWICJMOQ-UHFFFAOYSA-N
MW487.69 g/mol
LogP5.75
Rot. Bonds3

About ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate

ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 58089619) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID58089619
Molecular FormulaC31H41N3O2
Molecular Weight487.69 g/mol
Exact Mass487.32
IUPAC Nameethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate
SMILESCCOC(=O)N1CC2CCC1CC(N1CCC3(CC1)CN(c1cccc(C)c1)Cc1ccccc13)C2
InChIInChI=1S/C31H41N3O2/c1-3-36-30(35)34-20-24-11-12-27(34)19-28(18-24)32-15-13-31(14-16-32)22-33(26-9-6-7-23(2)17-26)21-25-8-4-5-10-29(25)31/h4-10,17,24,27-28H,3,11-16,18-22H2,1-2H3
InChIKeyPZYJSPNWICJMOQ-UHFFFAOYSA-N
XLogP5.75
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate (CID 58089619) is ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate is CCOC(=O)N1CC2CCC1CC(N1CCC3(CC1)CN(c1cccc(C)c1)Cc1ccccc13)C2.
What is the InChIKey of ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is PZYJSPNWICJMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-3-36-30(35)34-20-24-11-12-27(34)19-28(18-24)32-15-13-31(14-16-32)22-33(26-9-6-7-23(2)17-26)21-25-8-4-5-10-29(25)31/h4-10,17,24,27-28H,3,11-16,18-22H2,1-2H3.
What are the key properties of ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate?
ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 487.69 g/mol, XLogP of 5.75, 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-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 58089619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).