3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C32H49N5O3 — CID 46195500

IUPAC3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(OCC3CC4CCC(C3)N4C(=O)NC3C4CC5CC3CC(O)(C5)C4)nc2)CC1
InChIInChI=1S/C32H49N5O3/c1-31(2,3)36-10-8-35(9-11-36)27-6-7-28(33-19-27)40-20-22-14-25-4-5-26(15-22)37(25)30(38)34-29-23-12-21-13-24(29)18-32(39,16-21)17-23/h6-7,19,21-26,29,39H,4-5,8-18,20H2,1-3H3,(H,34,38)
InChIKeyVIMBAFGJDGROFP-UHFFFAOYSA-N
MW551.78 g/mol
LogP4.27
Rot. Bonds5

About 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 46195500) has the molecular formula C32H49N5O3 and a molecular weight of 551.78 g/mol. Its IUPAC name is 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID46195500
Molecular FormulaC32H49N5O3
Molecular Weight551.78 g/mol
Exact Mass551.38
IUPAC Name3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(OCC3CC4CCC(C3)N4C(=O)NC3C4CC5CC3CC(O)(C5)C4)nc2)CC1
InChIInChI=1S/C32H49N5O3/c1-31(2,3)36-10-8-35(9-11-36)27-6-7-28(33-19-27)40-20-22-14-25-4-5-26(15-22)37(25)30(38)34-29-23-12-21-13-24(29)18-32(39,16-21)17-23/h6-7,19,21-26,29,39H,4-5,8-18,20H2,1-3H3,(H,34,38)
InChIKeyVIMBAFGJDGROFP-UHFFFAOYSA-N
XLogP4.27
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 46195500) is 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is CC(C)(C)N1CCN(c2ccc(OCC3CC4CCC(C3)N4C(=O)NC3C4CC5CC3CC(O)(C5)C4)nc2)CC1.
What is the InChIKey of 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is VIMBAFGJDGROFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O3/c1-31(2,3)36-10-8-35(9-11-36)27-6-7-28(33-19-27)40-20-22-14-25-4-5-26(15-22)37(25)30(38)34-29-23-12-21-13-24(29)18-32(39,16-21)17-23/h6-7,19,21-26,29,39H,4-5,8-18,20H2,1-3H3,(H,34,38).
What are the key properties of 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 551.78 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]oxymethyl]-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 46195500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).