1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one

C23H28N2O — CID 150507347

IUPAC1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one
SMILESCCCC(c1ccccc1)N1CCC2(CC1)CNC(=O)c1ccccc12
InChIInChI=1S/C23H28N2O/c1-2-8-21(18-9-4-3-5-10-18)25-15-13-23(14-16-25)17-24-22(26)19-11-6-7-12-20(19)23/h3-7,9-12,21H,2,8,13-17H2,1H3,(H,24,26)
InChIKeyHZCJDSMVWVHDNL-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.30
Rot. Bonds4

About 1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one

1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one (PubChem CID 150507347) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one
PubChem CID150507347
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one
SMILESCCCC(c1ccccc1)N1CCC2(CC1)CNC(=O)c1ccccc12
InChIInChI=1S/C23H28N2O/c1-2-8-21(18-9-4-3-5-10-18)25-15-13-23(14-16-25)17-24-22(26)19-11-6-7-12-20(19)23/h3-7,9-12,21H,2,8,13-17H2,1H3,(H,24,26)
InChIKeyHZCJDSMVWVHDNL-UHFFFAOYSA-N
XLogP4.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one?
The IUPAC name of 1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one (CID 150507347) is 1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one?
The canonical SMILES for 1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one is CCCC(c1ccccc1)N1CCC2(CC1)CNC(=O)c1ccccc12.
What is the InChIKey of 1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one?
The InChIKey is HZCJDSMVWVHDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-2-8-21(18-9-4-3-5-10-18)25-15-13-23(14-16-25)17-24-22(26)19-11-6-7-12-20(19)23/h3-7,9-12,21H,2,8,13-17H2,1H3,(H,24,26).
What are the key properties of 1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one?
1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one has a molecular weight of 348.49 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one is sourced from PubChem (CID 150507347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).