(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride

C22H33Cl2N5O — CID 119639343

IUPAC(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCC4CCC(C3)N4)c12.Cl.Cl
InChIInChI=1S/C22H31N5O.2ClH/c1-13-19-17(21(28)26-10-9-15-7-8-16(12-26)23-15)11-18(14-5-6-14)24-20(19)27(25-13)22(2,3)4;;/h11,14-16,23H,5-10,12H2,1-4H3;2*1H
InChIKeyTZDTUAKUNKLLPX-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.18
Rot. Bonds2

About (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride

(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride (PubChem CID 119639343) has the molecular formula C22H33Cl2N5O and a molecular weight of 454.45 g/mol. Its IUPAC name is (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride
PubChem CID119639343
Molecular FormulaC22H33Cl2N5O
Molecular Weight454.45 g/mol
Exact Mass453.21
IUPAC Name(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCC4CCC(C3)N4)c12.Cl.Cl
InChIInChI=1S/C22H31N5O.2ClH/c1-13-19-17(21(28)26-10-9-15-7-8-16(12-26)23-15)11-18(14-5-6-14)24-20(19)27(25-13)22(2,3)4;;/h11,14-16,23H,5-10,12H2,1-4H3;2*1H
InChIKeyTZDTUAKUNKLLPX-UHFFFAOYSA-N
XLogP4.18
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride with MolForge

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Related Compounds

(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119542339
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119459503
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 126791104
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78884160
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398868
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48690231
1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 126782752
[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55760504
1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 55915693
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46485233
[6-cyclopropyl-3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635024
(6-cyclopropyl-3-propyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638024

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride?
The IUPAC name of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride (CID 119639343) is (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride.
What is the SMILES notation for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride?
The canonical SMILES for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride is Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCC4CCC(C3)N4)c12.Cl.Cl.
What is the InChIKey of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride?
The InChIKey is TZDTUAKUNKLLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.2ClH/c1-13-19-17(21(28)26-10-9-15-7-8-16(12-26)23-15)11-18(14-5-6-14)24-20(19)27(25-13)22(2,3)4;;/h11,14-16,23H,5-10,12H2,1-4H3;2*1H.
What are the key properties of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride?
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride has a molecular weight of 454.45 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride is sourced from PubChem (CID 119639343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).