4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol

C27H39N3O2 — CID 67247196

IUPAC4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(CC(O)CCO)CC4)n3)ccc21
InChIInChI=1S/C27H39N3O2/c1-26(2)11-12-27(3,4)23-18-20(8-9-22(23)26)24-6-5-7-25(28-24)30-15-13-29(14-16-30)19-21(32)10-17-31/h5-9,18,21,31-32H,10-17,19H2,1-4H3
InChIKeyWMCFAMJPIPXHMM-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.96
Rot. Bonds6

About 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol

4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol (PubChem CID 67247196) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol.

Molecular Properties

Compound Name4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol
PubChem CID67247196
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(CC(O)CCO)CC4)n3)ccc21
InChIInChI=1S/C27H39N3O2/c1-26(2)11-12-27(3,4)23-18-20(8-9-22(23)26)24-6-5-7-25(28-24)30-15-13-29(14-16-30)19-21(32)10-17-31/h5-9,18,21,31-32H,10-17,19H2,1-4H3
InChIKeyWMCFAMJPIPXHMM-UHFFFAOYSA-N
XLogP3.96
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol?
The IUPAC name of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol (CID 67247196) is 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol.
What is the SMILES notation for 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol?
The canonical SMILES for 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(CC(O)CCO)CC4)n3)ccc21.
What is the InChIKey of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol?
The InChIKey is WMCFAMJPIPXHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-26(2)11-12-27(3,4)23-18-20(8-9-22(23)26)24-6-5-7-25(28-24)30-15-13-29(14-16-30)19-21(32)10-17-31/h5-9,18,21,31-32H,10-17,19H2,1-4H3.
What are the key properties of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol?
4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol has a molecular weight of 437.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butane-1,3-diol is sourced from PubChem (CID 67247196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).