4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde

C16H22N2O — CID 87406619

IUPAC4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCC3(CCNCC3)CC2)cc1
InChIInChI=1S/C16H22N2O/c19-13-14-1-3-15(4-2-14)18-11-7-16(8-12-18)5-9-17-10-6-16/h1-4,13,17H,5-12H2
InChIKeyZHSMOOBCYXNMQP-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.47
Rot. Bonds2

About 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde

4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde (PubChem CID 87406619) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde.

Molecular Properties

Compound Name4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde
PubChem CID87406619
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCC3(CCNCC3)CC2)cc1
InChIInChI=1S/C16H22N2O/c19-13-14-1-3-15(4-2-14)18-11-7-16(8-12-18)5-9-17-10-6-16/h1-4,13,17H,5-12H2
InChIKeyZHSMOOBCYXNMQP-UHFFFAOYSA-N
XLogP2.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde?
The IUPAC name of 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde (CID 87406619) is 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde.
What is the SMILES notation for 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde?
The canonical SMILES for 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde is O=Cc1ccc(N2CCC3(CCNCC3)CC2)cc1.
What is the InChIKey of 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde?
The InChIKey is ZHSMOOBCYXNMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c19-13-14-1-3-15(4-2-14)18-11-7-16(8-12-18)5-9-17-10-6-16/h1-4,13,17H,5-12H2.
What are the key properties of 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde?
4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde has a molecular weight of 258.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzaldehyde is sourced from PubChem (CID 87406619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).