tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate

C28H39N3O2 — CID 67248753

IUPACtert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1
InChIInChI=1S/C28H39N3O2/c1-26(2,3)33-25(32)31-17-15-30(16-18-31)24-10-8-9-23(29-24)20-11-12-21-22(19-20)28(6,7)14-13-27(21,4)5/h8-12,19H,13-18H2,1-7H3
InChIKeyRPWFCDGIDYYRGJ-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.15
Rot. Bonds2

About tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67248753) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67248753
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Nametert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1
InChIInChI=1S/C28H39N3O2/c1-26(2,3)33-25(32)31-17-15-30(16-18-31)24-10-8-9-23(29-24)20-11-12-21-22(19-20)28(6,7)14-13-27(21,4)5/h8-12,19H,13-18H2,1-7H3
InChIKeyRPWFCDGIDYYRGJ-UHFFFAOYSA-N
XLogP6.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 67248753) is tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is RPWFCDGIDYYRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-26(2,3)33-25(32)31-17-15-30(16-18-31)24-10-8-9-23(29-24)20-11-12-21-22(19-20)28(6,7)14-13-27(21,4)5/h8-12,19H,13-18H2,1-7H3.
What are the key properties of tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 449.64 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67248753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).