ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate

C30H45N3O3 — CID 58089704

About ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate

ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate (PubChem CID 58089704) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
• PubChem CID: 58089704
• Molecular Formula: C30H45N3O3
• Molecular Weight: 495.71 g/mol
• Exact Mass: 495.35
• IUPAC Name: ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
• SMILES: CCOC(=O)N1C2CCCCC1CC(N1CCC3(CC1)CN(C(=O)C(C)C)Cc1ccccc13)CC2
• InChI: InChI=1S/C30H45N3O3/c1-4-36-29(35)33-24-10-6-7-11-26(33)19-25(14-13-24)31-17-15-30(16-18-31)21-32(28(34)22(2)3)20-23-9-5-8-12-27(23)30/h5,8-9,12,22,24-26H,4,6-7,10-11,13-21H2,1-3H3
• InChIKey: QQGOEVFKQYEQEG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.71
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate?

The IUPAC name of ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate (CID 58089704) is ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate.

What is the SMILES notation for ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate?

The canonical SMILES for ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate is CCOC(=O)N1C2CCCCC1CC(N1CCC3(CC1)CN(C(=O)C(C)C)Cc1ccccc13)CC2.

What is the InChIKey of ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate?

The InChIKey is QQGOEVFKQYEQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-4-36-29(35)33-24-10-6-7-11-26(33)19-25(14-13-24)31-17-15-30(16-18-31)21-32(28(34)22(2)3)20-23-9-5-8-12-27(23)30/h5,8-9,12,22,24-26H,4,6-7,10-11,13-21H2,1-3H3.

What are the key properties of ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate?

ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate has a molecular weight of 495.71 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate is sourced from PubChem (CID 58089704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).