4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine

C20H22ClN3 — CID 139617007

IUPAC4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine
SMILESNN1CCN(C[C@@]23C[C@@H](c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C20H22ClN3/c21-14-5-6-16-17-12-20(19(16)11-14,18-4-2-1-3-15(17)18)13-23-7-9-24(22)10-8-23/h1-6,11,17H,7-10,12-13,22H2/t17-,20-/m0/s1
InChIKeyXCUGLMLPOVSXBH-PXNSSMCTSA-N
MW339.87 g/mol
LogP2.97
Rot. Bonds2

About 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine

4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine (PubChem CID 139617007) has the molecular formula C20H22ClN3 and a molecular weight of 339.87 g/mol. Its IUPAC name is 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine.

Molecular Properties

Compound Name4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine
PubChem CID139617007
Molecular FormulaC20H22ClN3
Molecular Weight339.87 g/mol
Exact Mass339.15
IUPAC Name4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine
SMILESNN1CCN(C[C@@]23C[C@@H](c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C20H22ClN3/c21-14-5-6-16-17-12-20(19(16)11-14,18-4-2-1-3-15(17)18)13-23-7-9-24(22)10-8-23/h1-6,11,17H,7-10,12-13,22H2/t17-,20-/m0/s1
InChIKeyXCUGLMLPOVSXBH-PXNSSMCTSA-N
XLogP2.97
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine?
The IUPAC name of 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine (CID 139617007) is 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine.
What is the SMILES notation for 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine?
The canonical SMILES for 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine is NN1CCN(C[C@@]23C[C@@H](c4ccccc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine?
The InChIKey is XCUGLMLPOVSXBH-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H22ClN3/c21-14-5-6-16-17-12-20(19(16)11-14,18-4-2-1-3-15(17)18)13-23-7-9-24(22)10-8-23/h1-6,11,17H,7-10,12-13,22H2/t17-,20-/m0/s1.
What are the key properties of 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine?
4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine has a molecular weight of 339.87 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperazin-1-amine is sourced from PubChem (CID 139617007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).