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

C24H31N3O3 — CID 58815680

IUPACmethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate
SMILESCOC(=O)N1C2CCC3CC(N4CCC5(CC4)CN(C(C)=O)c4ccccc45)CC321
InChIInChI=1S/C24H31N3O3/c1-16(28)26-15-23(19-5-3-4-6-20(19)26)9-11-25(12-10-23)18-13-17-7-8-21-24(17,14-18)27(21)22(29)30-2/h3-6,17-18,21H,7-15H2,1-2H3
InChIKeyFKINJHCRPWMTHE-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.15
Rot. Bonds1

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

methyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate (PubChem CID 58815680) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate
PubChem CID58815680
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namemethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate
SMILESCOC(=O)N1C2CCC3CC(N4CCC5(CC4)CN(C(C)=O)c4ccccc45)CC321
InChIInChI=1S/C24H31N3O3/c1-16(28)26-15-23(19-5-3-4-6-20(19)26)9-11-25(12-10-23)18-13-17-7-8-21-24(17,14-18)27(21)22(29)30-2/h3-6,17-18,21H,7-15H2,1-2H3
InChIKeyFKINJHCRPWMTHE-UHFFFAOYSA-N
XLogP3.15
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate?
The IUPAC name of methyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate (CID 58815680) is methyl 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 methyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate?
The canonical SMILES for methyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate is COC(=O)N1C2CCC3CC(N4CCC5(CC4)CN(C(C)=O)c4ccccc45)CC321.
What is the InChIKey of methyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate?
The InChIKey is FKINJHCRPWMTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-16(28)26-15-23(19-5-3-4-6-20(19)26)9-11-25(12-10-23)18-13-17-7-8-21-24(17,14-18)27(21)22(29)30-2/h3-6,17-18,21H,7-15H2,1-2H3.
What are the key properties of methyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate?
methyl 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 409.53 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 58815680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).