3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole

C24H23ClN8O — CID 135228304

IUPAC3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(-c2ncn3c2CC2=C(Cc4ccccn4)NN(C)N2c2cc(Cl)ccc2-3)no1
InChIInChI=1S/C24H23ClN8O/c1-14(2)24-28-23(30-34-24)22-21-12-19-17(11-16-6-4-5-9-26-16)29-31(3)33(19)20-10-15(25)7-8-18(20)32(21)13-27-22/h4-10,13-14,29H,11-12H2,1-3H3
InChIKeyRJMABIZBZOKZPG-UHFFFAOYSA-N
MW474.96 g/mol
LogP4.28
Rot. Bonds4

About 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole

3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 135228304) has the molecular formula C24H23ClN8O and a molecular weight of 474.96 g/mol. Its IUPAC name is 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID135228304
Molecular FormulaC24H23ClN8O
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(-c2ncn3c2CC2=C(Cc4ccccn4)NN(C)N2c2cc(Cl)ccc2-3)no1
InChIInChI=1S/C24H23ClN8O/c1-14(2)24-28-23(30-34-24)22-21-12-19-17(11-16-6-4-5-9-26-16)29-31(3)33(19)20-10-15(25)7-8-18(20)32(21)13-27-22/h4-10,13-14,29H,11-12H2,1-3H3
InChIKeyRJMABIZBZOKZPG-UHFFFAOYSA-N
XLogP4.28
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole (CID 135228304) is 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(-c2ncn3c2CC2=C(Cc4ccccn4)NN(C)N2c2cc(Cl)ccc2-3)no1.
What is the InChIKey of 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is RJMABIZBZOKZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8O/c1-14(2)24-28-23(30-34-24)22-21-12-19-17(11-16-6-4-5-9-26-16)29-31(3)33(19)20-10-15(25)7-8-18(20)32(21)13-27-22/h4-10,13-14,29H,11-12H2,1-3H3.
What are the key properties of 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 474.96 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[16-chloro-3-methyl-5-(pyridin-2-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,8,10,14,16-hexaen-9-yl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 135228304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).