1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone

C24H33N5O — CID 87015262

IUPAC1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)c2ncc(CN3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc12
InChIInChI=1S/C24H33N5O/c1-16-21-10-20(14-25-22(21)27(2)26-16)15-28-3-5-29(6-4-28)23(30)24-11-17-7-18(12-24)9-19(8-17)13-24/h10,14,17-19H,3-9,11-13,15H2,1-2H3
InChIKeyZBVRSQKSBJCHCC-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.14
Rot. Bonds3

About 1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone

1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 87015262) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID87015262
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)c2ncc(CN3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc12
InChIInChI=1S/C24H33N5O/c1-16-21-10-20(14-25-22(21)27(2)26-16)15-28-3-5-29(6-4-28)23(30)24-11-17-7-18(12-24)9-19(8-17)13-24/h10,14,17-19H,3-9,11-13,15H2,1-2H3
InChIKeyZBVRSQKSBJCHCC-UHFFFAOYSA-N
XLogP3.14
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone (CID 87015262) is 1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone is Cc1nn(C)c2ncc(CN3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc12.
What is the InChIKey of 1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is ZBVRSQKSBJCHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-16-21-10-20(14-25-22(21)27(2)26-16)15-28-3-5-29(6-4-28)23(30)24-11-17-7-18(12-24)9-19(8-17)13-24/h10,14,17-19H,3-9,11-13,15H2,1-2H3.
What are the key properties of 1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone?
1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 407.56 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87015262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).