4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine

C23H29N5O — CID 162660154

IUPAC4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine
SMILESCc1cc(-c2cnc(OCC34CCC(N)(CC3)CC4)c(C)c2)c2cnn(C)c2n1
InChIInChI=1S/C23H29N5O/c1-15-10-17(18-11-16(2)27-20-19(18)13-26-28(20)3)12-25-21(15)29-14-22-4-7-23(24,8-5-22)9-6-22/h10-13H,4-9,14,24H2,1-3H3
InChIKeySUPJVKWVZUUSFT-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.08
Rot. Bonds4

About 4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine

4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine (PubChem CID 162660154) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine.

Molecular Properties

Compound Name4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine
PubChem CID162660154
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine
SMILESCc1cc(-c2cnc(OCC34CCC(N)(CC3)CC4)c(C)c2)c2cnn(C)c2n1
InChIInChI=1S/C23H29N5O/c1-15-10-17(18-11-16(2)27-20-19(18)13-26-28(20)3)12-25-21(15)29-14-22-4-7-23(24,8-5-22)9-6-22/h10-13H,4-9,14,24H2,1-3H3
InChIKeySUPJVKWVZUUSFT-UHFFFAOYSA-N
XLogP4.08
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine?
The IUPAC name of 4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine (CID 162660154) is 4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine.
What is the SMILES notation for 4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine?
The canonical SMILES for 4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine is Cc1cc(-c2cnc(OCC34CCC(N)(CC3)CC4)c(C)c2)c2cnn(C)c2n1.
What is the InChIKey of 4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine?
The InChIKey is SUPJVKWVZUUSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-15-10-17(18-11-16(2)27-20-19(18)13-26-28(20)3)12-25-21(15)29-14-22-4-7-23(24,8-5-22)9-6-22/h10-13H,4-9,14,24H2,1-3H3.
What are the key properties of 4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine?
4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine has a molecular weight of 391.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine is sourced from PubChem (CID 162660154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).