1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine]

C23H29NO — CID 22012223

IUPAC1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine]
SMILESc1ccc(CCCCN2CCC3(CC2)Cc2ccccc2CO3)cc1
InChIInChI=1S/C23H29NO/c1-2-8-20(9-3-1)10-6-7-15-24-16-13-23(14-17-24)18-21-11-4-5-12-22(21)19-25-23/h1-5,8-9,11-12H,6-7,10,13-19H2
InChIKeyPMFUDZXSLUFGKX-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.62
Rot. Bonds5

About 1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine]

1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine] (PubChem CID 22012223) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine].

Molecular Properties

Compound Name1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine]
PubChem CID22012223
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine]
SMILESc1ccc(CCCCN2CCC3(CC2)Cc2ccccc2CO3)cc1
InChIInChI=1S/C23H29NO/c1-2-8-20(9-3-1)10-6-7-15-24-16-13-23(14-17-24)18-21-11-4-5-12-22(21)19-25-23/h1-5,8-9,11-12H,6-7,10,13-19H2
InChIKeyPMFUDZXSLUFGKX-UHFFFAOYSA-N
XLogP4.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine]?
The IUPAC name of 1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine] (CID 22012223) is 1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine].
What is the SMILES notation for 1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine]?
The canonical SMILES for 1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine] is c1ccc(CCCCN2CCC3(CC2)Cc2ccccc2CO3)cc1.
What is the InChIKey of 1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine]?
The InChIKey is PMFUDZXSLUFGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-2-8-20(9-3-1)10-6-7-15-24-16-13-23(14-17-24)18-21-11-4-5-12-22(21)19-25-23/h1-5,8-9,11-12H,6-7,10,13-19H2.
What are the key properties of 1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine]?
1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine] has a molecular weight of 335.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine] is sourced from PubChem (CID 22012223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).