(3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

C24H27Cl2N2O+ — CID 58573421

IUPAC(3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
SMILESC=CC[C@@]1(C)C[C@H](c2cncc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC
InChIInChI=1S/C24H27Cl2N2O/c1-4-10-24(3)12-21(17-11-19(26)14-27-13-17)22(16-6-8-18(25)9-7-16)28-20(5-2)15-29-23(24)28/h4,6-9,11,13-14,20-22H,1,5,10,12,15H2,2-3H3/q+1/t20-,21+,22+,24-/m0/s1
InChIKeyFNPJVPSAIMZZSP-NXYDZRKXSA-N
MW430.40 g/mol
LogP6.42
Rot. Bonds5

About (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

(3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (PubChem CID 58573421) has the molecular formula C24H27Cl2N2O+ and a molecular weight of 430.40 g/mol. Its IUPAC name is (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.

Molecular Properties

Compound Name(3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
PubChem CID58573421
Molecular FormulaC24H27Cl2N2O+
Molecular Weight430.40 g/mol
Exact Mass429.15
IUPAC Name(3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
SMILESC=CC[C@@]1(C)C[C@H](c2cncc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC
InChIInChI=1S/C24H27Cl2N2O/c1-4-10-24(3)12-21(17-11-19(26)14-27-13-17)22(16-6-8-18(25)9-7-16)28-20(5-2)15-29-23(24)28/h4,6-9,11,13-14,20-22H,1,5,10,12,15H2,2-3H3/q+1/t20-,21+,22+,24-/m0/s1
InChIKeyFNPJVPSAIMZZSP-NXYDZRKXSA-N
XLogP6.42
TPSA25.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.40
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The IUPAC name of (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (CID 58573421) is (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.
What is the SMILES notation for (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The canonical SMILES for (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is C=CC[C@@]1(C)C[C@H](c2cncc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC.
What is the InChIKey of (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The InChIKey is FNPJVPSAIMZZSP-NXYDZRKXSA-N. The full InChI is InChI=1S/C24H27Cl2N2O/c1-4-10-24(3)12-21(17-11-19(26)14-27-13-17)22(16-6-8-18(25)9-7-16)28-20(5-2)15-29-23(24)28/h4,6-9,11,13-14,20-22H,1,5,10,12,15H2,2-3H3/q+1/t20-,21+,22+,24-/m0/s1.
What are the key properties of (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
(3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium has a molecular weight of 430.40 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 58573421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).