N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride

C20H33Cl2N5O3 — CID 120890310

IUPACN-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
SMILESCOCC1(CNC(=O)CCc2c(C)nc3c(c2C)c(=O)[nH]n3C)CCNCC1.Cl.Cl
InChIInChI=1S/C20H31N5O3.2ClH/c1-13-15(14(2)23-18-17(13)19(27)24-25(18)3)5-6-16(26)22-11-20(12-28-4)7-9-21-10-8-20;;/h21H,5-12H2,1-4H3,(H,22,26)(H,24,27);2*1H
InChIKeyJIKBRCQJZIZOCW-UHFFFAOYSA-N
MW462.42 g/mol
LogP1.79
Rot. Bonds7

About N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride

N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride (PubChem CID 120890310) has the molecular formula C20H33Cl2N5O3 and a molecular weight of 462.42 g/mol. Its IUPAC name is N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
PubChem CID120890310
Molecular FormulaC20H33Cl2N5O3
Molecular Weight462.42 g/mol
Exact Mass461.20
IUPAC NameN-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
SMILESCOCC1(CNC(=O)CCc2c(C)nc3c(c2C)c(=O)[nH]n3C)CCNCC1.Cl.Cl
InChIInChI=1S/C20H31N5O3.2ClH/c1-13-15(14(2)23-18-17(13)19(27)24-25(18)3)5-6-16(26)22-11-20(12-28-4)7-9-21-10-8-20;;/h21H,5-12H2,1-4H3,(H,22,26)(H,24,27);2*1H
InChIKeyJIKBRCQJZIZOCW-UHFFFAOYSA-N
XLogP1.79
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 120891417
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride
CID 120887952
6-cyclopropyl-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 120889438
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide
CID 120891385
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
6-cyclopropyl-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 120889439
N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 166307974
4-methyl-4-[3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoylamino]pentanoic acid
CID 119357388
2-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]acetamide;hydrochloride
CID 120890024
5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride
CID 119647724
N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119611977
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 120883017

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The IUPAC name of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride (CID 120890310) is N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The canonical SMILES for N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride is COCC1(CNC(=O)CCc2c(C)nc3c(c2C)c(=O)[nH]n3C)CCNCC1.Cl.Cl.
What is the InChIKey of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The InChIKey is JIKBRCQJZIZOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3.2ClH/c1-13-15(14(2)23-18-17(13)19(27)24-25(18)3)5-6-16(26)22-11-20(12-28-4)7-9-21-10-8-20;;/h21H,5-12H2,1-4H3,(H,22,26)(H,24,27);2*1H.
What are the key properties of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride has a molecular weight of 462.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride is sourced from PubChem (CID 120890310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).