tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate

C36H53N3O3 — CID 123943763

IUPACtert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1C(CN2CCN(c3cccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)n3)CC2)COC1(C)C
InChIInChI=1S/C36H53N3O3/c1-33(2,3)42-32(40)22-28-26(24-41-36(28,8)9)23-38-17-19-39(20-18-38)31-12-10-11-30(37-31)25-13-14-27-29(21-25)35(6,7)16-15-34(27,4)5/h10-14,21,26,28H,15-20,22-24H2,1-9H3
InChIKeyFJUVWLZZKUYMHE-UHFFFAOYSA-N
MW575.84 g/mol
LogP6.99
Rot. Bonds6

About tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate

tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate (PubChem CID 123943763) has the molecular formula C36H53N3O3 and a molecular weight of 575.84 g/mol. Its IUPAC name is tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate
PubChem CID123943763
Molecular FormulaC36H53N3O3
Molecular Weight575.84 g/mol
Exact Mass575.41
IUPAC Nametert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1C(CN2CCN(c3cccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)n3)CC2)COC1(C)C
InChIInChI=1S/C36H53N3O3/c1-33(2,3)42-32(40)22-28-26(24-41-36(28,8)9)23-38-17-19-39(20-18-38)31-12-10-11-30(37-31)25-13-14-27-29(21-25)35(6,7)16-15-34(27,4)5/h10-14,21,26,28H,15-20,22-24H2,1-9H3
InChIKeyFJUVWLZZKUYMHE-UHFFFAOYSA-N
XLogP6.99
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.84
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate with MolForge

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Related Compounds

N,N-dimethyl-2-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 67606747
4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol
CID 53250556
1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine
CID 123647225
4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate
CID 158123259
(2S)-2-amino-3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]propan-1-ol
CID 67247708
1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane
CID 123991296
(2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 67247546
2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexan-1-ol
CID 123656325
1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine
CID 53250560
4-[4-[6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol
CID 53250708
6-[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]hexan-1-ol
CID 158358128
3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclopentane-1,2-diol
CID 77492778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate (CID 123943763) is tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate is CC(C)(C)OC(=O)CC1C(CN2CCN(c3cccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)n3)CC2)COC1(C)C.
What is the InChIKey of tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate?
The InChIKey is FJUVWLZZKUYMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O3/c1-33(2,3)42-32(40)22-28-26(24-41-36(28,8)9)23-38-17-19-39(20-18-38)31-12-10-11-30(37-31)25-13-14-27-29(21-25)35(6,7)16-15-34(27,4)5/h10-14,21,26,28H,15-20,22-24H2,1-9H3.
What are the key properties of tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate?
tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate has a molecular weight of 575.84 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,2-dimethyl-4-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]oxolan-3-yl]acetate is sourced from PubChem (CID 123943763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).