butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate

C28H41N3O4 — CID 58089651

IUPACbutyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
SMILESCCCCOC(=O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4C(=O)OCC)CC2)C1
InChIInChI=1S/C28H41N3O4/c1-3-5-16-35-26(32)30-19-21-8-6-7-9-25(21)28(20-30)12-14-29(15-13-28)24-17-22-10-11-23(18-24)31(22)27(33)34-4-2/h6-9,22-24H,3-5,10-20H2,1-2H3
InChIKeyPYDIGKYPVJRNSE-UHFFFAOYSA-N
MW483.65 g/mol
LogP4.92
Rot. Bonds5

About butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate

butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (PubChem CID 58089651) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.

Molecular Properties

Compound Namebutyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
PubChem CID58089651
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Namebutyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
SMILESCCCCOC(=O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4C(=O)OCC)CC2)C1
InChIInChI=1S/C28H41N3O4/c1-3-5-16-35-26(32)30-19-21-8-6-7-9-25(21)28(20-30)12-14-29(15-13-28)24-17-22-10-11-23(18-24)31(22)27(33)34-4-2/h6-9,22-24H,3-5,10-20H2,1-2H3
InChIKeyPYDIGKYPVJRNSE-UHFFFAOYSA-N
XLogP4.92
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 11993100
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
cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089637
ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
CID 58089704
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
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
ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 58089527
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-[(3,5-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-(4-chloro-3-methylphenyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089808
ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate
CID 58089725
2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 11992518

Frequently Asked Questions

What is the IUPAC name of butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The IUPAC name of butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (CID 58089651) is butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.
What is the SMILES notation for butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The canonical SMILES for butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is CCCCOC(=O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4C(=O)OCC)CC2)C1.
What is the InChIKey of butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The InChIKey is PYDIGKYPVJRNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-3-5-16-35-26(32)30-19-21-8-6-7-9-25(21)28(20-30)12-14-29(15-13-28)24-17-22-10-11-23(18-24)31(22)27(33)34-4-2/h6-9,22-24H,3-5,10-20H2,1-2H3.
What are the key properties of butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate has a molecular weight of 483.65 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is sourced from PubChem (CID 58089651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).