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

C30H38ClN3O2 — CID 58089808

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

ethyl 3-[2-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58089808) has the molecular formula C30H38ClN3O2 and a molecular weight of 508.11 g/mol. Its IUPAC name is ethyl 3-[2-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 58089808
• Molecular Formula: C30H38ClN3O2
• Molecular Weight: 508.11 g/mol
• Exact Mass: 507.27
• IUPAC Name: ethyl 3-[2-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(c1ccc(Cl)c(C)c1)Cc1ccccc13)C2
• InChI: InChI=1S/C30H38ClN3O2/c1-3-36-29(35)34-24-8-9-25(34)18-26(17-24)32-14-12-30(13-15-32)20-33(19-22-6-4-5-7-27(22)30)23-10-11-28(31)21(2)16-23/h4-7,10-11,16,24-26H,3,8-9,12-15,17-20H2,1-2H3
• InChIKey: IRIIZUZPZCVONV-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.11
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-chloro-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-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58089808) is ethyl 3-[2-(4-chloro-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-(4-chloro-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-(4-chloro-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(c1ccc(Cl)c(C)c1)Cc1ccccc13)C2.

What is the InChIKey of ethyl 3-[2-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is IRIIZUZPZCVONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O2/c1-3-36-29(35)34-24-8-9-25(34)18-26(17-24)32-14-12-30(13-15-32)20-33(19-22-6-4-5-7-27(22)30)23-10-11-28(31)21(2)16-23/h4-7,10-11,16,24-26H,3,8-9,12-15,17-20H2,1-2H3.

What are the key properties of ethyl 3-[2-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

ethyl 3-[2-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 508.11 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58089808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).