N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride

C19H29Cl2N5O2 — CID 119458898

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
SMILESCc1nc2c(c(C)c1CCC(=O)NC1CC3CCC(C1)N3)c(=O)[nH]n2C.Cl.Cl
InChIInChI=1S/C19H27N5O2.2ClH/c1-10-15(11(2)20-18-17(10)19(26)23-24(18)3)6-7-16(25)22-14-8-12-4-5-13(9-14)21-12;;/h12-14,21H,4-9H2,1-3H3,(H,22,25)(H,23,26);2*1H
InChIKeyAUABMUATXYYHRC-UHFFFAOYSA-N
MW430.38 g/mol
LogP2.05
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride (PubChem CID 119458898) has the molecular formula C19H29Cl2N5O2 and a molecular weight of 430.38 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
PubChem CID119458898
Molecular FormulaC19H29Cl2N5O2
Molecular Weight430.38 g/mol
Exact Mass429.17
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
SMILESCc1nc2c(c(C)c1CCC(=O)NC1CC3CCC(C1)N3)c(=O)[nH]n2C.Cl.Cl
InChIInChI=1S/C19H27N5O2.2ClH/c1-10-15(11(2)20-18-17(10)19(26)23-24(18)3)6-7-16(25)22-14-8-12-4-5-13(9-14)21-12;;/h12-14,21H,4-9H2,1-3H3,(H,22,25)(H,23,26);2*1H
InChIKeyAUABMUATXYYHRC-UHFFFAOYSA-N
XLogP2.05
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119611977
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
N-(4-aminocyclohexyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
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CID 155953615
N-[3-(methylamino)propyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119433515
N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 166307974
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CID 119647724
N-[(3S)-1-ethylpiperidin-3-yl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 95282758
4-methyl-4-[3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoylamino]pentanoic acid
CID 119357388
N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 111540041
1,4,6-trimethyl-5-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride
CID 119488813
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CID 20864025

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride (CID 119458898) is N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride is Cc1nc2c(c(C)c1CCC(=O)NC1CC3CCC(C1)N3)c(=O)[nH]n2C.Cl.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The InChIKey is AUABMUATXYYHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.2ClH/c1-10-15(11(2)20-18-17(10)19(26)23-24(18)3)6-7-16(25)22-14-8-12-4-5-13(9-14)21-12;;/h12-14,21H,4-9H2,1-3H3,(H,22,25)(H,23,26);2*1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride has a molecular weight of 430.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride is sourced from PubChem (CID 119458898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).