3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C23H23ClN6O2 — CID 144652423

IUPAC3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC=C(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCCCC1
InChIInChI=1S/C23H23ClN6O2/c1-13(2)22-27-17-9-18(21-28-23(31)32-29-21)26-19(15-8-16(24)11-25-10-15)20(17)30(22)12-14-6-4-3-5-7-14/h8-11,14H,1,3-7,12H2,2H3,(H,28,29,31)
InChIKeyQCCUXFFOEYAQTR-UHFFFAOYSA-N
MW450.93 g/mol
LogP5.10
Rot. Bonds5

About 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 144652423) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID144652423
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC=C(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCCCC1
InChIInChI=1S/C23H23ClN6O2/c1-13(2)22-27-17-9-18(21-28-23(31)32-29-21)26-19(15-8-16(24)11-25-10-15)20(17)30(22)12-14-6-4-3-5-7-14/h8-11,14H,1,3-7,12H2,2H3,(H,28,29,31)
InChIKeyQCCUXFFOEYAQTR-UHFFFAOYSA-N
XLogP5.10
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 144652423) is 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is C=C(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCCCC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is QCCUXFFOEYAQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-13(2)22-27-17-9-18(21-28-23(31)32-29-21)26-19(15-8-16(24)11-25-10-15)20(17)30(22)12-14-6-4-3-5-7-14/h8-11,14H,1,3-7,12H2,2H3,(H,28,29,31).
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 450.93 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-prop-1-en-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 144652423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).