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

C26H39N3O4 — CID 11993100

IUPACbutyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
SMILESCCCCOC(=O)N1Cc2ccccc2C2(CCN(C3CCN(C(=O)OCC)CC3)CC2)C1
InChIInChI=1S/C26H39N3O4/c1-3-5-18-33-25(31)29-19-21-8-6-7-9-23(21)26(20-29)12-16-27(17-13-26)22-10-14-28(15-11-22)24(30)32-4-2/h6-9,22H,3-5,10-20H2,1-2H3
InChIKeyOERYHDGSQPDRFC-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.39
Rot. Bonds5

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

butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (PubChem CID 11993100) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.

Molecular Properties

Compound Namebutyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
PubChem CID11993100
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Namebutyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
SMILESCCCCOC(=O)N1Cc2ccccc2C2(CCN(C3CCN(C(=O)OCC)CC3)CC2)C1
InChIInChI=1S/C26H39N3O4/c1-3-5-18-33-25(31)29-19-21-8-6-7-9-23(21)26(20-29)12-16-27(17-13-26)22-10-14-28(15-11-22)24(30)32-4-2/h6-9,22H,3-5,10-20H2,1-2H3
InChIKeyOERYHDGSQPDRFC-UHFFFAOYSA-N
XLogP4.39
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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
2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 11992518
ethyl 4-[1-(piperidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433227
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-hydroxy-2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11993587
1-[1'-(4-propylcyclohexyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 58089803
ethyl 4-[1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate;molecular hydrogen
CID 158646757
ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
CID 58089704
ethyl 4-(1-acetyl-7-bromospiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433197
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 4-[(1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433488

Frequently Asked Questions

What is the IUPAC name of butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The IUPAC name of butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (CID 11993100) is butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.
What is the SMILES notation for butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The canonical SMILES for butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is CCCCOC(=O)N1Cc2ccccc2C2(CCN(C3CCN(C(=O)OCC)CC3)CC2)C1.
What is the InChIKey of butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The InChIKey is OERYHDGSQPDRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-3-5-18-33-25(31)29-19-21-8-6-7-9-23(21)26(20-29)12-16-27(17-13-26)22-10-14-28(15-11-22)24(30)32-4-2/h6-9,22H,3-5,10-20H2,1-2H3.
What are the key properties of butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is sourced from PubChem (CID 11993100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).