5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one

C24H36N6O2 — CID 157016289

IUPAC5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESCc1cc(C(=O)N2CCCCNC(=O)CC3CCCCN3CCC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C24H36N6O2/c1-17-15-20(22-18(2)27-28(3)23(22)26-17)24(32)30-12-7-5-10-25-21(31)16-19-9-4-6-11-29(19)13-8-14-30/h15,19H,4-14,16H2,1-3H3,(H,25,31)
InChIKeyQBJOOVULIUBFNH-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.57
Rot. Bonds1

About 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one

5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one (PubChem CID 157016289) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one.

Molecular Properties

Compound Name5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
PubChem CID157016289
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESCc1cc(C(=O)N2CCCCNC(=O)CC3CCCCN3CCC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C24H36N6O2/c1-17-15-20(22-18(2)27-28(3)23(22)26-17)24(32)30-12-7-5-10-25-21(31)16-19-9-4-6-11-29(19)13-8-14-30/h15,19H,4-14,16H2,1-3H3,(H,25,31)
InChIKeyQBJOOVULIUBFNH-UHFFFAOYSA-N
XLogP2.57
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one with MolForge

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 56811591
piperidin-1-yl-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16620882
azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 35430308
5-(1-methylimidazole-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157018929
[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95274393
(6R,11R)-11-hydroxy-8-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 164696833
(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-pyrrolidin-1-ylmethanone
CID 39891388
ethyl 1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylate
CID 30755393
[(3R)-3-hydroxypyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 111561787
5-(2-cyclopropylquinoline-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157016747
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 34741949
[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95280694

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
The IUPAC name of 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one (CID 157016289) is 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one.
What is the SMILES notation for 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
The canonical SMILES for 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one is Cc1cc(C(=O)N2CCCCNC(=O)CC3CCCCN3CCC2)c2c(C)nn(C)c2n1.
What is the InChIKey of 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
The InChIKey is QBJOOVULIUBFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-17-15-20(22-18(2)27-28(3)23(22)26-17)24(32)30-12-7-5-10-25-21(31)16-19-9-4-6-11-29(19)13-8-14-30/h15,19H,4-14,16H2,1-3H3,(H,25,31).
What are the key properties of 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one has a molecular weight of 440.59 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one is sourced from PubChem (CID 157016289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).