1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-

C20H19ClN2O — CID 14554138

IUPAC4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbaldehyde
SMILESC1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C=O)C4=C1C=CC=N4
InChIInChI=1S/C20H19ClN2O/c21-17-5-6-18-16(12-17)4-3-15-2-1-9-22-20(15)19(18)14-7-10-23(13-24)11-8-14/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2
InChIKeyQGLIUOLEDZMNSF-UHFFFAOYSA-N
MW338.80 g/mol
LogP4.40
Rot. Bonds

About 1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-

1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)- (PubChem CID 14554138) has the molecular formula C20H19ClN2O and a molecular weight of 338.80 g/mol. Its IUPAC name is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-
PubChem CID14554138
Molecular FormulaC20H19ClN2O
Molecular Weight338.80 g/mol
Exact Mass338.12
IUPAC Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbaldehyde
SMILESC1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C=O)C4=C1C=CC=N4
InChIInChI=1S/C20H19ClN2O/c21-17-5-6-18-16(12-17)4-3-15-2-1-9-22-20(15)19(18)14-7-10-23(13-24)11-8-14/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2
InChIKeyQGLIUOLEDZMNSF-UHFFFAOYSA-N
XLogP4.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity496

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Loratadine
CID 3957
(+-)-Chlorpheniramine
CID 2725
Desloratadine
CID 124087
Dexchlorpheniramine
CID 33036
Azatadine
CID 19861
Rupatadine
CID 133017
Sch 37370
CID 60680
Sch 40338
CID 9950564
(-)-Chlorpheniramine
CID 716121
13-Chloro-2-(1-ethylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10315110
13-Chloro-2-(1-propan-2-ylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 68168663
[4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl](5-methyl-3-pyridinyl)methanone
CID 10365366

Frequently Asked Questions

What is the IUPAC name of 1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-?
The IUPAC name of 1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)- (CID 14554138) is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbaldehyde.
What is the SMILES notation for 1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-?
The canonical SMILES for 1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)- is C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C=O)C4=C1C=CC=N4.
What is the InChIKey of 1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-?
The InChIKey is QGLIUOLEDZMNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c21-17-5-6-18-16(12-17)4-3-15-2-1-9-22-20(15)19(18)14-7-10-23(13-24)11-8-14/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2.
What are the key properties of 1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-?
1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)- has a molecular weight of 338.80 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)- is sourced from PubChem (CID 14554138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).