1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde

C22H22ClNO — CID 19698663

IUPAC1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C22H22ClNO/c23-16-5-6-18-19-12-22(21(18)11-16,20-4-2-1-3-17(19)20)14-24-9-7-15(13-25)8-10-24/h1-6,11,13,15,19H,7-10,12,14H2
InChIKeyAKAIRJIMAPNUKX-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.39
Rot. Bonds3

About 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde

1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde (PubChem CID 19698663) has the molecular formula C22H22ClNO and a molecular weight of 351.88 g/mol. Its IUPAC name is 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde
PubChem CID19698663
Molecular FormulaC22H22ClNO
Molecular Weight351.88 g/mol
Exact Mass351.14
IUPAC Name1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C22H22ClNO/c23-16-5-6-18-19-12-22(21(18)11-16,20-4-2-1-3-17(19)20)14-24-9-7-15(13-25)8-10-24/h1-6,11,13,15,19H,7-10,12,14H2
InChIKeyAKAIRJIMAPNUKX-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde (CID 19698663) is 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde is O=CC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde?
The InChIKey is AKAIRJIMAPNUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO/c23-16-5-6-18-19-12-22(21(18)11-16,20-4-2-1-3-17(19)20)14-24-9-7-15(13-25)8-10-24/h1-6,11,13,15,19H,7-10,12,14H2.
What are the key properties of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde?
1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde has a molecular weight of 351.88 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 19698663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).