8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine

C29H33N5O2S — CID 162735552

IUPAC8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cc(-c2ccc(N3CC4CCC(C3)N4C(C)C)cc2)cn2nc(-c3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C29H33N5O2S/c1-19(2)34-25-11-12-26(34)18-32(17-25)24-9-5-21(6-10-24)23-15-20(3)29-30-28(31-33(29)16-23)22-7-13-27(14-8-22)37(4,35)36/h5-10,13-16,19,25-26H,11-12,17-18H2,1-4H3
InChIKeyZPPHVFBFVNJUPX-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.84
Rot. Bonds5

About 8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine

8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 162735552) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is 8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID162735552
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC Name8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cc(-c2ccc(N3CC4CCC(C3)N4C(C)C)cc2)cn2nc(-c3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C29H33N5O2S/c1-19(2)34-25-11-12-26(34)18-32(17-25)24-9-5-21(6-10-24)23-15-20(3)29-30-28(31-33(29)16-23)22-7-13-27(14-8-22)37(4,35)36/h5-10,13-16,19,25-26H,11-12,17-18H2,1-4H3
InChIKeyZPPHVFBFVNJUPX-UHFFFAOYSA-N
XLogP4.84
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 162735552) is 8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine is Cc1cc(-c2ccc(N3CC4CCC(C3)N4C(C)C)cc2)cn2nc(-c3ccc(S(C)(=O)=O)cc3)nc12.
What is the InChIKey of 8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is ZPPHVFBFVNJUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-19(2)34-25-11-12-26(34)18-32(17-25)24-9-5-21(6-10-24)23-15-20(3)29-30-28(31-33(29)16-23)22-7-13-27(14-8-22)37(4,35)36/h5-10,13-16,19,25-26H,11-12,17-18H2,1-4H3.
What are the key properties of 8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine?
8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 515.68 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(4-methylsulfonylphenyl)-6-[4-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 162735552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).