azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone

C22H31N5O2 — CID 35430308

IUPACazepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C22H31N5O2/c1-15-14-18(19-16(2)24-25(3)20(19)23-15)22(29)27-12-8-17(9-13-27)21(28)26-10-6-4-5-7-11-26/h14,17H,4-13H2,1-3H3
InChIKeyUQENMPAQHAFNNS-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.84
Rot. Bonds2

About azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone

azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone (PubChem CID 35430308) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone
PubChem CID35430308
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Nameazepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C22H31N5O2/c1-15-14-18(19-16(2)24-25(3)20(19)23-15)22(29)27-12-8-17(9-13-27)21(28)26-10-6-4-5-7-11-26/h14,17H,4-13H2,1-3H3
InChIKeyUQENMPAQHAFNNS-UHFFFAOYSA-N
XLogP2.84
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

piperidin-1-yl-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16620882
ethyl 1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylate
CID 30755393
(4-cyclopentylpiperazin-1-yl)-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 56811591
[(3R)-3-hydroxypyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 111561787
[1-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38492035
(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-pyrrolidin-1-ylmethanone
CID 39891388
(3R,4R)-4-hydroxy-1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 165423721
azepan-1-yl-[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44823238
[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95331641
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95331642
5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157016289
[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95274393

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone (CID 35430308) is azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone is Cc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c2c(C)nn(C)c2n1.
What is the InChIKey of azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone?
The InChIKey is UQENMPAQHAFNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15-14-18(19-16(2)24-25(3)20(19)23-15)22(29)27-12-8-17(9-13-27)21(28)26-10-6-4-5-7-11-26/h14,17H,4-13H2,1-3H3.
What are the key properties of azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone?
azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone has a molecular weight of 397.52 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 35430308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).