2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate

C26H35N3O4 — CID 58815700

IUPAC2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate
SMILESCOCCOC(=O)N1C2CCC3CC(N4CCC5(CC4)CN(C(C)=O)c4ccccc45)CC321
InChIInChI=1S/C26H35N3O4/c1-18(30)28-17-25(21-5-3-4-6-22(21)28)9-11-27(12-10-25)20-15-19-7-8-23-26(19,16-20)29(23)24(31)33-14-13-32-2/h3-6,19-20,23H,7-17H2,1-2H3
InChIKeyWINNFDPJEHCFLK-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.17
Rot. Bonds4

About 2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate

2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate (PubChem CID 58815700) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate
PubChem CID58815700
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate
SMILESCOCCOC(=O)N1C2CCC3CC(N4CCC5(CC4)CN(C(C)=O)c4ccccc45)CC321
InChIInChI=1S/C26H35N3O4/c1-18(30)28-17-25(21-5-3-4-6-22(21)28)9-11-27(12-10-25)20-15-19-7-8-23-26(19,16-20)29(23)24(31)33-14-13-32-2/h3-6,19-20,23H,7-17H2,1-2H3
InChIKeyWINNFDPJEHCFLK-UHFFFAOYSA-N
XLogP3.17
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate?
The IUPAC name of 2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate (CID 58815700) is 2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate is COCCOC(=O)N1C2CCC3CC(N4CCC5(CC4)CN(C(C)=O)c4ccccc45)CC321.
What is the InChIKey of 2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate?
The InChIKey is WINNFDPJEHCFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-18(30)28-17-25(21-5-3-4-6-22(21)28)9-11-27(12-10-25)20-15-19-7-8-23-26(19,16-20)29(23)24(31)33-14-13-32-2/h3-6,19-20,23H,7-17H2,1-2H3.
What are the key properties of 2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate?
2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate is sourced from PubChem (CID 58815700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).