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

C30H39N3O2 — CID 58089764

IUPACethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(c1cccc(C)c1)Cc1ccccc13)C2
InChIInChI=1S/C30H39N3O2/c1-3-35-29(34)33-25-11-12-26(33)19-27(18-25)31-15-13-30(14-16-31)21-32(24-9-6-7-22(2)17-24)20-23-8-4-5-10-28(23)30/h4-10,17,25-27H,3,11-16,18-21H2,1-2H3
InChIKeyLPXZZOVNJRAENU-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.50
Rot. Bonds3

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

ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58089764) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58089764
Molecular FormulaC30H39N3O2
Molecular Weight473.66 g/mol
Exact Mass473.30
IUPAC Nameethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(c1cccc(C)c1)Cc1ccccc13)C2
InChIInChI=1S/C30H39N3O2/c1-3-35-29(34)33-25-11-12-26(33)19-27(18-25)31-15-13-30(14-16-31)21-32(24-9-6-7-22(2)17-24)20-23-8-4-5-10-28(23)30/h4-10,17,25-27H,3,11-16,18-21H2,1-2H3
InChIKeyLPXZZOVNJRAENU-UHFFFAOYSA-N
XLogP5.50
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.50
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]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58089764) is ethyl 3-[2-(3-methylphenyl)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-methylphenyl)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-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(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]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LPXZZOVNJRAENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-3-35-29(34)33-25-11-12-26(33)19-27(18-25)31-15-13-30(14-16-31)21-32(24-9-6-7-22(2)17-24)20-23-8-4-5-10-28(23)30/h4-10,17,25-27H,3,11-16,18-21H2,1-2H3.
What are the key properties of ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[2-(3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 473.66 g/mol, XLogP of 5.50, 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]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58089764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).