(1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane

C14H19ClN2 — CID 100901485

IUPAC(1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane
SMILESClc1cc(CN2C[C@@H]3CCCCC[C@H]32)ccn1
InChIInChI=1S/C14H19ClN2/c15-14-8-11(6-7-16-14)9-17-10-12-4-2-1-3-5-13(12)17/h6-8,12-13H,1-5,9-10H2/t12-,13+/m0/s1
InChIKeyHWCKTTLPUILFQT-QWHCGFSZSA-N
MW250.77 g/mol
LogP3.50
Rot. Bonds2

About (1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane

(1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane (PubChem CID 100901485) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is (1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane.

Molecular Properties

Compound Name(1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane
PubChem CID100901485
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name(1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane
SMILESClc1cc(CN2C[C@@H]3CCCCC[C@H]32)ccn1
InChIInChI=1S/C14H19ClN2/c15-14-8-11(6-7-16-14)9-17-10-12-4-2-1-3-5-13(12)17/h6-8,12-13H,1-5,9-10H2/t12-,13+/m0/s1
InChIKeyHWCKTTLPUILFQT-QWHCGFSZSA-N
XLogP3.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane?
The IUPAC name of (1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane (CID 100901485) is (1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane.
What is the SMILES notation for (1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane?
The canonical SMILES for (1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane is Clc1cc(CN2C[C@@H]3CCCCC[C@H]32)ccn1.
What is the InChIKey of (1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane?
The InChIKey is HWCKTTLPUILFQT-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19ClN2/c15-14-8-11(6-7-16-14)9-17-10-12-4-2-1-3-5-13(12)17/h6-8,12-13H,1-5,9-10H2/t12-,13+/m0/s1.
What are the key properties of (1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane?
(1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane has a molecular weight of 250.77 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-8-[(2-chloro-4-pyridinyl)methyl]-8-azabicyclo[5.2.0]nonane is sourced from PubChem (CID 100901485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).