cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate

C29H41N3O4 — CID 58089637

IUPACcyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
SMILESCCOC(=O)N1C2CCC(N3CCC4(CC3)CN(C(=O)OC3CCC3)Cc3ccccc34)CC1CC2
InChIInChI=1S/C29H41N3O4/c1-2-35-28(34)32-22-10-12-23(18-24(32)13-11-22)30-16-14-29(15-17-30)20-31(27(33)36-25-7-5-8-25)19-21-6-3-4-9-26(21)29/h3-4,6,9,22-25H,2,5,7-8,10-20H2,1H3
InChIKeyDPENFWMVLCPSJF-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.07
Rot. Bonds3

About cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate

cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (PubChem CID 58089637) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.

Molecular Properties

Compound Namecyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
PubChem CID58089637
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Namecyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
SMILESCCOC(=O)N1C2CCC(N3CCC4(CC3)CN(C(=O)OC3CCC3)Cc3ccccc34)CC1CC2
InChIInChI=1S/C29H41N3O4/c1-2-35-28(34)32-22-10-12-23(18-24(32)13-11-22)30-16-14-29(15-17-30)20-31(27(33)36-25-7-5-8-25)19-21-6-3-4-9-26(21)29/h3-4,6,9,22-25H,2,5,7-8,10-20H2,1H3
InChIKeyDPENFWMVLCPSJF-UHFFFAOYSA-N
XLogP5.07
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
CID 58089704
butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089651
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 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089597
ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate
CID 58089725
ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88857284
methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089561
ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
CID 58089605
propyl 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089806
butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 11993100
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
[(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58758582

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The IUPAC name of cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (CID 58089637) is cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.
What is the SMILES notation for cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The canonical SMILES for cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is CCOC(=O)N1C2CCC(N3CCC4(CC3)CN(C(=O)OC3CCC3)Cc3ccccc34)CC1CC2.
What is the InChIKey of cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The InChIKey is DPENFWMVLCPSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-2-35-28(34)32-22-10-12-23(18-24(32)13-11-22)30-16-14-29(15-17-30)20-31(27(33)36-25-7-5-8-25)19-21-6-3-4-9-26(21)29/h3-4,6,9,22-25H,2,5,7-8,10-20H2,1H3.
What are the key properties of cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate has a molecular weight of 495.66 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is sourced from PubChem (CID 58089637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).