(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid

C18H22ClN3O3S — CID 23636265

IUPAC(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
SMILESCc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14ClN3.C7H8O3S/c1-7-2-9(4-14-11(7)12)15-6-8-3-13-5-10(8)15;1-6-2-4-7(5-3-6)11(8,9)10/h2,4,8,10,13H,3,5-6H2,1H3;2-5H,1H3,(H,8,9,10)/t8-,10-;/m1./s1
InChIKeyZYTNOTVQXJOBRU-GHXDPTCOSA-N
MW395.91 g/mol
LogP2.69
Rot. Bonds2

About (1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid

(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid (PubChem CID 23636265) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is (1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
PubChem CID23636265
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
SMILESCc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14ClN3.C7H8O3S/c1-7-2-9(4-14-11(7)12)15-6-8-3-13-5-10(8)15;1-6-2-4-7(5-3-6)11(8,9)10/h2,4,8,10,13H,3,5-6H2,1H3;2-5H,1H3,(H,8,9,10)/t8-,10-;/m1./s1
InChIKeyZYTNOTVQXJOBRU-GHXDPTCOSA-N
XLogP2.69
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid?
The IUPAC name of (1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid (CID 23636265) is (1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid.
What is the SMILES notation for (1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid?
The canonical SMILES for (1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid is Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid?
The InChIKey is ZYTNOTVQXJOBRU-GHXDPTCOSA-N. The full InChI is InChI=1S/C11H14ClN3.C7H8O3S/c1-7-2-9(4-14-11(7)12)15-6-8-3-13-5-10(8)15;1-6-2-4-7(5-3-6)11(8,9)10/h2,4,8,10,13H,3,5-6H2,1H3;2-5H,1H3,(H,8,9,10)/t8-,10-;/m1./s1.
What are the key properties of (1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid?
(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid has a molecular weight of 395.91 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 23636265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).