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

C18H32N4O2 — CID 72842365

IUPAC1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2C[C@H](CO)C[C@H](CN(C)C)C2)n1
InChIInChI=1S/C18H32N4O2/c1-14-8-15(2)22(19-14)7-5-6-18(24)21-11-16(10-20(3)4)9-17(12-21)13-23/h8,16-17,23H,5-7,9-13H2,1-4H3/t16-,17-/m1/s1
InChIKeyOANYZXGBOFVMAH-IAGOWNOFSA-N
MW336.48 g/mol
LogP1.30
Rot. Bonds7

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

1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 72842365) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID72842365
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2C[C@H](CO)C[C@H](CN(C)C)C2)n1
InChIInChI=1S/C18H32N4O2/c1-14-8-15(2)22(19-14)7-5-6-18(24)21-11-16(10-20(3)4)9-17(12-21)13-23/h8,16-17,23H,5-7,9-13H2,1-4H3/t16-,17-/m1/s1
InChIKeyOANYZXGBOFVMAH-IAGOWNOFSA-N
XLogP1.30
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 72842365) is 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)N2C[C@H](CO)C[C@H](CN(C)C)C2)n1.
What is the InChIKey of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is OANYZXGBOFVMAH-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-14-8-15(2)22(19-14)7-5-6-18(24)21-11-16(10-20(3)4)9-17(12-21)13-23/h8,16-17,23H,5-7,9-13H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 336.48 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 72842365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).