1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea

C23H30N6O2 — CID 118723009

IUPAC1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C23H30N6O2/c1-17-14-20(19-16-25-28(2)21(19)26-17)27-22(30)24-10-13-29-11-8-23(31,9-12-29)15-18-6-4-3-5-7-18/h3-7,14,16,31H,8-13,15H2,1-2H3,(H2,24,26,27,30)
InChIKeyFKVKKUVGZUOHIO-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.47
Rot. Bonds6

About 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea

1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea (PubChem CID 118723009) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea.

Molecular Properties

Compound Name1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea
PubChem CID118723009
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C23H30N6O2/c1-17-14-20(19-16-25-28(2)21(19)26-17)27-22(30)24-10-13-29-11-8-23(31,9-12-29)15-18-6-4-3-5-7-18/h3-7,14,16,31H,8-13,15H2,1-2H3,(H2,24,26,27,30)
InChIKeyFKVKKUVGZUOHIO-UHFFFAOYSA-N
XLogP2.47
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea?
The IUPAC name of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea (CID 118723009) is 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea.
What is the SMILES notation for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea?
The canonical SMILES for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea is Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2cnn(C)c2n1.
What is the InChIKey of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea?
The InChIKey is FKVKKUVGZUOHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-17-14-20(19-16-25-28(2)21(19)26-17)27-22(30)24-10-13-29-11-8-23(31,9-12-29)15-18-6-4-3-5-7-18/h3-7,14,16,31H,8-13,15H2,1-2H3,(H2,24,26,27,30).
What are the key properties of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea?
1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea has a molecular weight of 422.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)urea is sourced from PubChem (CID 118723009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).