ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate

C26H39N3O3 — CID 58089527

IUPACethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
SMILESCCCCC(=O)N1Cc2ccccc2C2(CCN(C3CCN(C(=O)OCC)CC3)CC2)C1
InChIInChI=1S/C26H39N3O3/c1-3-5-10-24(30)29-19-21-8-6-7-9-23(21)26(20-29)13-17-27(18-14-26)22-11-15-28(16-12-22)25(31)32-4-2/h6-9,22H,3-5,10-20H2,1-2H3
InChIKeyUBRAGOOWKPCKHQ-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.17
Rot. Bonds5

About ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate

ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate (PubChem CID 58089527) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
PubChem CID58089527
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Nameethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
SMILESCCCCC(=O)N1Cc2ccccc2C2(CCN(C3CCN(C(=O)OCC)CC3)CC2)C1
InChIInChI=1S/C26H39N3O3/c1-3-5-10-24(30)29-19-21-8-6-7-9-23(21)26(20-29)13-17-27(18-14-26)22-11-15-28(16-12-22)25(31)32-4-2/h6-9,22H,3-5,10-20H2,1-2H3
InChIKeyUBRAGOOWKPCKHQ-UHFFFAOYSA-N
XLogP4.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 11993100
butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089651
ethyl 4-[1-(piperidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433227
2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 11992518
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
cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089637
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
ethyl 4-[(1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433488
1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 58089524

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate (CID 58089527) is ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate is CCCCC(=O)N1Cc2ccccc2C2(CCN(C3CCN(C(=O)OCC)CC3)CC2)C1.
What is the InChIKey of ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The InChIKey is UBRAGOOWKPCKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-3-5-10-24(30)29-19-21-8-6-7-9-23(21)26(20-29)13-17-27(18-14-26)22-11-15-28(16-12-22)25(31)32-4-2/h6-9,22H,3-5,10-20H2,1-2H3.
What are the key properties of ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate has a molecular weight of 441.62 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58089527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).