(3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one

C17H28N4O4 — CID 95198494

IUPAC(3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one
SMILESCOCCN1CCC[C@](O)(CN2CCc3c(c(CO)nn3C)C2)C1=O
InChIInChI=1S/C17H28N4O4/c1-19-15-4-7-20(10-13(15)14(11-22)18-19)12-17(24)5-3-6-21(16(17)23)8-9-25-2/h22,24H,3-12H2,1-2H3/t17-/m0/s1
InChIKeyXPFKGWSCSVWINM-KRWDZBQOSA-N
MW352.44 g/mol
LogP-0.73
Rot. Bonds6

About (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one

(3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one (PubChem CID 95198494) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one
PubChem CID95198494
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one
SMILESCOCCN1CCC[C@](O)(CN2CCc3c(c(CO)nn3C)C2)C1=O
InChIInChI=1S/C17H28N4O4/c1-19-15-4-7-20(10-13(15)14(11-22)18-19)12-17(24)5-3-6-21(16(17)23)8-9-25-2/h22,24H,3-12H2,1-2H3/t17-/m0/s1
InChIKeyXPFKGWSCSVWINM-KRWDZBQOSA-N
XLogP-0.73
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one (CID 95198494) is (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one is COCCN1CCC[C@](O)(CN2CCc3c(c(CO)nn3C)C2)C1=O.
What is the InChIKey of (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one?
The InChIKey is XPFKGWSCSVWINM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-19-15-4-7-20(10-13(15)14(11-22)18-19)12-17(24)5-3-6-21(16(17)23)8-9-25-2/h22,24H,3-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one?
(3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one has a molecular weight of 352.44 g/mol, XLogP of -0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1-(2-methoxyethyl)piperidin-2-one is sourced from PubChem (CID 95198494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).