3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene

C19H19ClN2 — CID 100943046

IUPAC3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene
SMILESC[C@@H](c1ccccc1)N1C2C=CC(C2)C1c1ccc(Cl)nc1
InChIInChI=1S/C19H19ClN2/c1-13(14-5-3-2-4-6-14)22-17-9-7-15(11-17)19(22)16-8-10-18(20)21-12-16/h2-10,12-13,15,17,19H,11H2,1H3/t13-,15?,17?,19?/m0/s1
InChIKeyZZFYGUIBDYSXCS-YHHJOVQNSA-N
MW310.83 g/mol
LogP4.80
Rot. Bonds3

About 3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene

3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 100943046) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID100943046
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC Name3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene
SMILESC[C@@H](c1ccccc1)N1C2C=CC(C2)C1c1ccc(Cl)nc1
InChIInChI=1S/C19H19ClN2/c1-13(14-5-3-2-4-6-14)22-17-9-7-15(11-17)19(22)16-8-10-18(20)21-12-16/h2-10,12-13,15,17,19H,11H2,1H3/t13-,15?,17?,19?/m0/s1
InChIKeyZZFYGUIBDYSXCS-YHHJOVQNSA-N
XLogP4.80
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene (CID 100943046) is 3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene is C[C@@H](c1ccccc1)N1C2C=CC(C2)C1c1ccc(Cl)nc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is ZZFYGUIBDYSXCS-YHHJOVQNSA-N. The full InChI is InChI=1S/C19H19ClN2/c1-13(14-5-3-2-4-6-14)22-17-9-7-15(11-17)19(22)16-8-10-18(20)21-12-16/h2-10,12-13,15,17,19H,11H2,1H3/t13-,15?,17?,19?/m0/s1.
What are the key properties of 3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene?
3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 310.83 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 100943046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).