(3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]

C15H18ClN3O2 — CID 87424964

IUPAC(3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
SMILESCc1cc(C2=NC[C@@]3(C[N+]4([O-])CCC3CC4)O2)ncc1Cl
InChIInChI=1S/C15H18ClN3O2/c1-10-6-13(17-7-12(10)16)14-18-8-15(21-14)9-19(20)4-2-11(15)3-5-19/h6-7,11H,2-5,8-9H2,1H3/t11?,15-,19?/m0/s1
InChIKeyJGKHRLOGQGHUBS-NAVQRFEMSA-N
MW307.78 g/mol
LogP2.30
Rot. Bonds1

About (3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]

(3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] (PubChem CID 87424964) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is (3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole].

Molecular Properties

Compound Name(3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
PubChem CID87424964
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name(3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
SMILESCc1cc(C2=NC[C@@]3(C[N+]4([O-])CCC3CC4)O2)ncc1Cl
InChIInChI=1S/C15H18ClN3O2/c1-10-6-13(17-7-12(10)16)14-18-8-15(21-14)9-19(20)4-2-11(15)3-5-19/h6-7,11H,2-5,8-9H2,1H3/t11?,15-,19?/m0/s1
InChIKeyJGKHRLOGQGHUBS-NAVQRFEMSA-N
XLogP2.30
TPSA57.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
The IUPAC name of (3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] (CID 87424964) is (3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole].
What is the SMILES notation for (3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
The canonical SMILES for (3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] is Cc1cc(C2=NC[C@@]3(C[N+]4([O-])CCC3CC4)O2)ncc1Cl.
What is the InChIKey of (3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
The InChIKey is JGKHRLOGQGHUBS-NAVQRFEMSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10-6-13(17-7-12(10)16)14-18-8-15(21-14)9-19(20)4-2-11(15)3-5-19/h6-7,11H,2-5,8-9H2,1H3/t11?,15-,19?/m0/s1.
What are the key properties of (3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
(3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] has a molecular weight of 307.78 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] is sourced from PubChem (CID 87424964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).