3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one

C31H50N6O — CID 177040595

IUPAC3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one
SMILESCCCC(C)=O.CCCc1c(N2CCNC(C)(C)C2)ccnc1C.CCCc1cc2cn(C)nc2nc1C
InChIInChI=1S/C15H25N3.C11H15N3.C5H10O/c1-5-6-13-12(2)16-8-7-14(13)18-10-9-17-15(3,4)11-18;1-4-5-9-6-10-7-14(3)13-11(10)12-8(9)2;1-3-4-5(2)6/h7-8,17H,5-6,9-11H2,1-4H3;6-7H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyOBQRDEIIMKRVPE-UHFFFAOYSA-N
MW522.78 g/mol
LogP6.14
Rot. Bonds7

About 3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one

3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one (PubChem CID 177040595) has the molecular formula C31H50N6O and a molecular weight of 522.78 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one
PubChem CID177040595
Molecular FormulaC31H50N6O
Molecular Weight522.78 g/mol
Exact Mass522.40
IUPAC Name3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one
SMILESCCCC(C)=O.CCCc1c(N2CCNC(C)(C)C2)ccnc1C.CCCc1cc2cn(C)nc2nc1C
InChIInChI=1S/C15H25N3.C11H15N3.C5H10O/c1-5-6-13-12(2)16-8-7-14(13)18-10-9-17-15(3,4)11-18;1-4-5-9-6-10-7-14(3)13-11(10)12-8(9)2;1-3-4-5(2)6/h7-8,17H,5-6,9-11H2,1-4H3;6-7H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyOBQRDEIIMKRVPE-UHFFFAOYSA-N
XLogP6.14
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;ethane;7-fluoro-2-methyl-6-propylimidazo[1,2-a]pyridine;pentan-2-one
CID 177040757
ethane;7-(2-methyl-3-propyl-4-pyridinyl)-4,7-diazaspiro[2.5]octane;pentan-2-one
CID 177041228
1-(6-cyclopropyl-2-methyl-3-propyl-4-pyridinyl)-3,3-dimethylpiperazine;6-ethyl-7-fluoro-2,8-dimethylimidazo[1,2-a]pyridine;pentan-2-one
CID 177040099
2-methyl-4-[(3R)-3-methylpyrrolidin-1-yl]-3-propylpyridine;pentan-2-one
CID 177040578
8-(2-methyl-3-propyl-4-pyridinyl)-2-oxa-5,8-diazaspiro[3.5]nonane
CID 177040445
butanal;ethane;7-(2-methyl-3-propyl-4-pyridinyl)-4,7-diazaspiro[2.5]octane
CID 177040837
1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen
CID 177040016
2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen
CID 177040792
butanoyl fluoride;7-fluoro-2-methylimidazo[1,2-a]pyridine;methoxymethane;1-(2-methyl-3-propyl-4-pyridinyl)piperazine
CID 177040895
ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one
CID 177040426
N-[6-[(Z)-2-aminoprop-1-enyl]-3-methoxypyridazin-4-yl]butanamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine
CID 177040477
butanoyl fluoride;tert-butyl 2-(2-methyl-3-propyl-4-pyridinyl)-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate;2,6,8-trimethylimidazo[1,2-a]pyridine
CID 177040339

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one (CID 177040595) is 3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one is CCCC(C)=O.CCCc1c(N2CCNC(C)(C)C2)ccnc1C.CCCc1cc2cn(C)nc2nc1C.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one?
The InChIKey is OBQRDEIIMKRVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3.C11H15N3.C5H10O/c1-5-6-13-12(2)16-8-7-14(13)18-10-9-17-15(3,4)11-18;1-4-5-9-6-10-7-14(3)13-11(10)12-8(9)2;1-3-4-5(2)6/h7-8,17H,5-6,9-11H2,1-4H3;6-7H,4-5H2,1-3H3;3-4H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one?
3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one has a molecular weight of 522.78 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;2,6-dimethyl-5-propylpyrazolo[3,4-b]pyridine;pentan-2-one is sourced from PubChem (CID 177040595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).