1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one

C20H30N4O4 — CID 70772681

IUPAC1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
SMILESCOCC(C)n1c(CCCC(=O)N2CCC(O)(CO)CC2)nc2cccnc21
InChIInChI=1S/C20H30N4O4/c1-15(13-28-2)24-17(22-16-5-4-10-21-19(16)24)6-3-7-18(26)23-11-8-20(27,14-25)9-12-23/h4-5,10,15,25,27H,3,6-9,11-14H2,1-2H3
InChIKeyCDMCZODIVFAOHQ-UHFFFAOYSA-N
MW390.48 g/mol
LogP1.31
Rot. Bonds8

About 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one

1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one (PubChem CID 70772681) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
PubChem CID70772681
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
SMILESCOCC(C)n1c(CCCC(=O)N2CCC(O)(CO)CC2)nc2cccnc21
InChIInChI=1S/C20H30N4O4/c1-15(13-28-2)24-17(22-16-5-4-10-21-19(16)24)6-3-7-18(26)23-11-8-20(27,14-25)9-12-23/h4-5,10,15,25,27H,3,6-9,11-14H2,1-2H3
InChIKeyCDMCZODIVFAOHQ-UHFFFAOYSA-N
XLogP1.31
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 70766866
1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
CID 70764041
N-(4-hydroxycyclohexyl)-4-[3-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-b]pyridin-2-yl]butanamide
CID 98271322
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
CID 46359973
4-(3-benzylimidazo[4,5-b]pyridin-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 46360033
4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-1-piperidin-1-ylbutan-1-one
CID 46360225
5-(3-propan-2-ylimidazo[4,5-b]pyridin-2-yl)pentan-2-amine
CID 82846873
4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butanoic acid
CID 20955384
3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-1-piperidin-1-ylpropan-1-one
CID 6622705
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
5-(3-methylimidazo[4,5-b]pyridin-2-yl)pentanoic acid
CID 63757796
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one?
The IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one (CID 70772681) is 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one is COCC(C)n1c(CCCC(=O)N2CCC(O)(CO)CC2)nc2cccnc21.
What is the InChIKey of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one?
The InChIKey is CDMCZODIVFAOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-15(13-28-2)24-17(22-16-5-4-10-21-19(16)24)6-3-7-18(26)23-11-8-20(27,14-25)9-12-23/h4-5,10,15,25,27H,3,6-9,11-14H2,1-2H3.
What are the key properties of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one?
1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one has a molecular weight of 390.48 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one is sourced from PubChem (CID 70772681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).