1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one

C18H33N3O3 — CID 72940031

IUPAC1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one
SMILESCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)CCCN2CCCCC2=O)C1
InChIInChI=1S/C18H33N3O3/c1-19(2)11-15-10-16(14-22)13-21(12-15)18(24)7-5-9-20-8-4-3-6-17(20)23/h15-16,22H,3-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyQVDPGHBRVODYKR-HZPDHXFCSA-N
MW339.48 g/mol
LogP0.80
Rot. Bonds7

About 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one

1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one (PubChem CID 72940031) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one
PubChem CID72940031
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one
SMILESCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)CCCN2CCCCC2=O)C1
InChIInChI=1S/C18H33N3O3/c1-19(2)11-15-10-16(14-22)13-21(12-15)18(24)7-5-9-20-8-4-3-6-17(20)23/h15-16,22H,3-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyQVDPGHBRVODYKR-HZPDHXFCSA-N
XLogP0.80
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one with MolForge

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Related Compounds

4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 72872944
1-[3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one
CID 131943275
4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842029
1-methyl-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazine-2-carboxylic acid
CID 56702528
1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
CID 137345775
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 54878752
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(2-oxopiperidin-1-yl)butanamide
CID 131908174
4-(hydroxymethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidin-2-one
CID 168663026
1-[4-(4-hydroxy-3,3,4-trimethylpiperidin-1-yl)-4-oxobutyl]pyrrolidin-2-one
CID 156603888
1-[4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyrrolidin-2-one
CID 91838729

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one?
The IUPAC name of 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one (CID 72940031) is 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one?
The canonical SMILES for 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one is CN(C)C[C@H]1C[C@@H](CO)CN(C(=O)CCCN2CCCCC2=O)C1.
What is the InChIKey of 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one?
The InChIKey is QVDPGHBRVODYKR-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-19(2)11-15-10-16(14-22)13-21(12-15)18(24)7-5-9-20-8-4-3-6-17(20)23/h15-16,22H,3-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one?
1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one has a molecular weight of 339.48 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one is sourced from PubChem (CID 72940031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).