[3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone

C23H36N4O3 — CID 154823229

IUPAC[3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCc1cccnc1CN1CCN(CC2(O)CCCN(C(=O)C3CCOCC3)C2)CC1
InChIInChI=1S/C23H36N4O3/c1-19-4-2-8-24-21(19)16-25-10-12-26(13-11-25)17-23(29)7-3-9-27(18-23)22(28)20-5-14-30-15-6-20/h2,4,8,20,29H,3,5-7,9-18H2,1H3
InChIKeyJXUMMQDGPRYIMO-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.29
Rot. Bonds5

About [3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone

[3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 154823229) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is [3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID154823229
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name[3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCc1cccnc1CN1CCN(CC2(O)CCCN(C(=O)C3CCOCC3)C2)CC1
InChIInChI=1S/C23H36N4O3/c1-19-4-2-8-24-21(19)16-25-10-12-26(13-11-25)17-23(29)7-3-9-27(18-23)22(28)20-5-14-30-15-6-20/h2,4,8,20,29H,3,5-7,9-18H2,1H3
InChIKeyJXUMMQDGPRYIMO-UHFFFAOYSA-N
XLogP1.29
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone (CID 154823229) is [3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone is Cc1cccnc1CN1CCN(CC2(O)CCCN(C(=O)C3CCOCC3)C2)CC1.
What is the InChIKey of [3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is JXUMMQDGPRYIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-19-4-2-8-24-21(19)16-25-10-12-26(13-11-25)17-23(29)7-3-9-27(18-23)22(28)20-5-14-30-15-6-20/h2,4,8,20,29H,3,5-7,9-18H2,1H3.
What are the key properties of [3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
[3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 416.57 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 154823229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).