2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal

C30H46N2O2S — CID 166921163

IUPAC2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal
SMILESCCCC(C=O)N1Cc2cc(SCCCCCCCN3CCC4(CCCCC4)CC3)ccc2C1=O
InChIInChI=1S/C30H46N2O2S/c1-2-11-26(24-33)32-23-25-22-27(12-13-28(25)29(32)34)35-21-10-5-3-4-9-18-31-19-16-30(17-20-31)14-7-6-8-15-30/h12-13,22,24,26H,2-11,14-21,23H2,1H3
InChIKeyIXGJHWVEYWYNOA-UHFFFAOYSA-N
MW498.78 g/mol
LogP7.10
Rot. Bonds13

About 2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal

2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal (PubChem CID 166921163) has the molecular formula C30H46N2O2S and a molecular weight of 498.78 g/mol. Its IUPAC name is 2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal.

Molecular Properties

Compound Name2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal
PubChem CID166921163
Molecular FormulaC30H46N2O2S
Molecular Weight498.78 g/mol
Exact Mass498.33
IUPAC Name2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal
SMILESCCCC(C=O)N1Cc2cc(SCCCCCCCN3CCC4(CCCCC4)CC3)ccc2C1=O
InChIInChI=1S/C30H46N2O2S/c1-2-11-26(24-33)32-23-25-22-27(12-13-28(25)29(32)34)35-21-10-5-3-4-9-18-31-19-16-30(17-20-31)14-7-6-8-15-30/h12-13,22,24,26H,2-11,14-21,23H2,1H3
InChIKeyIXGJHWVEYWYNOA-UHFFFAOYSA-N
XLogP7.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal?
The IUPAC name of 2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal (CID 166921163) is 2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal.
What is the SMILES notation for 2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal?
The canonical SMILES for 2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal is CCCC(C=O)N1Cc2cc(SCCCCCCCN3CCC4(CCCCC4)CC3)ccc2C1=O.
What is the InChIKey of 2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal?
The InChIKey is IXGJHWVEYWYNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O2S/c1-2-11-26(24-33)32-23-25-22-27(12-13-28(25)29(32)34)35-21-10-5-3-4-9-18-31-19-16-30(17-20-31)14-7-6-8-15-30/h12-13,22,24,26H,2-11,14-21,23H2,1H3.
What are the key properties of 2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal?
2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal has a molecular weight of 498.78 g/mol, XLogP of 7.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal is sourced from PubChem (CID 166921163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).