(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane

C12H15Cl2N3 — CID 87137117

IUPAC(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
SMILESClc1cc(N2CCC[C@H]3CN[C@H]3C2)cnc1Cl
InChIInChI=1S/C12H15Cl2N3/c13-10-4-9(6-16-12(10)14)17-3-1-2-8-5-15-11(8)7-17/h4,6,8,11,15H,1-3,5,7H2/t8-,11-/m0/s1
InChIKeyAMXTXSUKEIIVAW-KWQFWETISA-N
MW272.18 g/mol
LogP2.58
Rot. Bonds1

About (1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane

(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane (PubChem CID 87137117) has the molecular formula C12H15Cl2N3 and a molecular weight of 272.18 g/mol. Its IUPAC name is (1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane.

Molecular Properties

Compound Name(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
PubChem CID87137117
Molecular FormulaC12H15Cl2N3
Molecular Weight272.18 g/mol
Exact Mass271.06
IUPAC Name(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
SMILESClc1cc(N2CCC[C@H]3CN[C@H]3C2)cnc1Cl
InChIInChI=1S/C12H15Cl2N3/c13-10-4-9(6-16-12(10)14)17-3-1-2-8-5-15-11(8)7-17/h4,6,8,11,15H,1-3,5,7H2/t8-,11-/m0/s1
InChIKeyAMXTXSUKEIIVAW-KWQFWETISA-N
XLogP2.58
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane?
The IUPAC name of (1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane (CID 87137117) is (1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane.
What is the SMILES notation for (1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane?
The canonical SMILES for (1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane is Clc1cc(N2CCC[C@H]3CN[C@H]3C2)cnc1Cl.
What is the InChIKey of (1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane?
The InChIKey is AMXTXSUKEIIVAW-KWQFWETISA-N. The full InChI is InChI=1S/C12H15Cl2N3/c13-10-4-9(6-16-12(10)14)17-3-1-2-8-5-15-11(8)7-17/h4,6,8,11,15H,1-3,5,7H2/t8-,11-/m0/s1.
What are the key properties of (1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane?
(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane has a molecular weight of 272.18 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane is sourced from PubChem (CID 87137117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).