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'}

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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).