(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one

C20H34N4O2 — CID 42520447

IUPAC(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one
SMILESCC(C)(C)CN1CCC[C@](O)(CN2CCC(Cn3ccnc3)CC2)C1=O
InChIInChI=1S/C20H34N4O2/c1-19(2,3)14-24-9-4-7-20(26,18(24)25)15-22-10-5-17(6-11-22)13-23-12-8-21-16-23/h8,12,16-17,26H,4-7,9-11,13-15H2,1-3H3/t20-/m0/s1
InChIKeyAUKZTAJHPUKBJF-FQEVSTJZSA-N
MW362.52 g/mol
LogP1.99
Rot. Bonds5

About (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one

(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one (PubChem CID 42520447) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one
PubChem CID42520447
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one
SMILESCC(C)(C)CN1CCC[C@](O)(CN2CCC(Cn3ccnc3)CC2)C1=O
InChIInChI=1S/C20H34N4O2/c1-19(2,3)14-24-9-4-7-20(26,18(24)25)15-22-10-5-17(6-11-22)13-23-12-8-21-16-23/h8,12,16-17,26H,4-7,9-11,13-15H2,1-3H3/t20-/m0/s1
InChIKeyAUKZTAJHPUKBJF-FQEVSTJZSA-N
XLogP1.99
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one?
The IUPAC name of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one (CID 42520447) is (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one is CC(C)(C)CN1CCC[C@](O)(CN2CCC(Cn3ccnc3)CC2)C1=O.
What is the InChIKey of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one?
The InChIKey is AUKZTAJHPUKBJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-19(2,3)14-24-9-4-7-20(26,18(24)25)15-22-10-5-17(6-11-22)13-23-12-8-21-16-23/h8,12,16-17,26H,4-7,9-11,13-15H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one?
(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one has a molecular weight of 362.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one is sourced from PubChem (CID 42520447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).