2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate

C26H39N3O5 — CID 11992518

IUPAC2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)OCCOC)Cc2ccccc23)CC1
InChIInChI=1S/C26H39N3O5/c1-3-33-24(30)28-12-8-21(9-13-28)18-27-14-10-26(11-15-27)20-29(25(31)34-17-16-32-2)19-22-6-4-5-7-23(22)26/h4-7,21H,3,8-20H2,1-2H3
InChIKeyLLIBWRIZFWZFRB-UHFFFAOYSA-N
MW473.61 g/mol
LogP3.49
Rot. Bonds6

About 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate

2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (PubChem CID 11992518) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
PubChem CID11992518
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)OCCOC)Cc2ccccc23)CC1
InChIInChI=1S/C26H39N3O5/c1-3-33-24(30)28-12-8-21(9-13-28)18-27-14-10-26(11-15-27)20-29(25(31)34-17-16-32-2)19-22-6-4-5-7-23(22)26/h4-7,21H,3,8-20H2,1-2H3
InChIKeyLLIBWRIZFWZFRB-UHFFFAOYSA-N
XLogP3.49
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate with MolForge

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Related Compounds

butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 11993100
ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 58089527
butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089651
ethyl 4-[(1-acetyl-7-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433653
ethyl 4-[(1-methylspiro[2,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 56952971
propyl (3R)-3-[[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
CID 24798472
[1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid
CID 155830913
ethyl 4-[(1-acetyl-5-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433734
cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089637
1-[1'-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 11992236
ethyl 3-[2-(2-hydroxy-2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11993587
ethyl 1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 143140741

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The IUPAC name of 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (CID 11992518) is 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)OCCOC)Cc2ccccc23)CC1.
What is the InChIKey of 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The InChIKey is LLIBWRIZFWZFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-3-33-24(30)28-12-8-21(9-13-28)18-27-14-10-26(11-15-27)20-29(25(31)34-17-16-32-2)19-22-6-4-5-7-23(22)26/h4-7,21H,3,8-20H2,1-2H3.
What are the key properties of 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is sourced from PubChem (CID 11992518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).