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

C28H41N3O2 — CID 67247227

IUPAC2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(CO)CCCO)CC4)n3)ccc21
InChIInChI=1S/C28H41N3O2/c1-27(2)12-13-28(3,4)24-19-21(10-11-23(24)27)25-8-5-9-26(29-25)31-16-14-30(15-17-31)22(20-33)7-6-18-32/h5,8-11,19,22,32-33H,6-7,12-18,20H2,1-4H3
InChIKeyPSCNWGOFLMSACB-UHFFFAOYSA-N
MW451.66 g/mol
LogP4.35
Rot. Bonds7

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

2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol (PubChem CID 67247227) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol.

Molecular Properties

Compound Name2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol
PubChem CID67247227
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(CO)CCCO)CC4)n3)ccc21
InChIInChI=1S/C28H41N3O2/c1-27(2)12-13-28(3,4)24-19-21(10-11-23(24)27)25-8-5-9-26(29-25)31-16-14-30(15-17-31)22(20-33)7-6-18-32/h5,8-11,19,22,32-33H,6-7,12-18,20H2,1-4H3
InChIKeyPSCNWGOFLMSACB-UHFFFAOYSA-N
XLogP4.35
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol?
The IUPAC name of 2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol (CID 67247227) is 2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol.
What is the SMILES notation for 2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol?
The canonical SMILES for 2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(CO)CCCO)CC4)n3)ccc21.
What is the InChIKey of 2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol?
The InChIKey is PSCNWGOFLMSACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-27(2)12-13-28(3,4)24-19-21(10-11-23(24)27)25-8-5-9-26(29-25)31-16-14-30(15-17-31)22(20-33)7-6-18-32/h5,8-11,19,22,32-33H,6-7,12-18,20H2,1-4H3.
What are the key properties of 2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol?
2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol has a molecular weight of 451.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentane-1,5-diol is sourced from PubChem (CID 67247227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).