4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol

C66H102N8O4 — CID 158335121

IUPAC4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol
SMILESCC(C)(C)CC(=O)NCC=O.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCN)CCCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NCCCCO)CC4)n3)ccc21
InChIInChI=1S/C30H46N4O.C28H41N3O.C8H15NO2/c1-29(2)14-15-30(3,4)26-22-23(10-11-25(26)29)27-8-7-9-28(32-27)34-18-12-24(13-19-34)33(20-16-31)17-5-6-21-35;1-27(2)14-15-28(3,4)24-20-21(10-11-23(24)27)25-8-7-9-26(30-25)31-17-12-22(13-18-31)29-16-5-6-19-32;1-8(2,3)6-7(11)9-4-5-10/h7-11,22,24,35H,5-6,12-21,31H2,1-4H3;7-11,20,22,29,32H,5-6,12-19H2,1-4H3;5H,4,6H2,1-3H3,(H,9,11)
InChIKeyGQMHBTYILYKAJJ-UHFFFAOYSA-N
MW1071.59 g/mol
LogP11.27
Rot. Bonds19

About 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol

4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol (PubChem CID 158335121) has the molecular formula C66H102N8O4 and a molecular weight of 1071.59 g/mol. Its IUPAC name is 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol
PubChem CID158335121
Molecular FormulaC66H102N8O4
Molecular Weight1071.59 g/mol
Exact Mass1070.80
IUPAC Name4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol
SMILESCC(C)(C)CC(=O)NCC=O.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCN)CCCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NCCCCO)CC4)n3)ccc21
InChIInChI=1S/C30H46N4O.C28H41N3O.C8H15NO2/c1-29(2)14-15-30(3,4)26-22-23(10-11-25(26)29)27-8-7-9-28(32-27)34-18-12-24(13-19-34)33(20-16-31)17-5-6-21-35;1-27(2)14-15-28(3,4)24-20-21(10-11-23(24)27)25-8-7-9-26(30-25)31-17-12-22(13-18-31)29-16-5-6-19-32;1-8(2,3)6-7(11)9-4-5-10/h7-11,22,24,35H,5-6,12-21,31H2,1-4H3;7-11,20,22,29,32H,5-6,12-19H2,1-4H3;5H,4,6H2,1-3H3,(H,9,11)
InChIKeyGQMHBTYILYKAJJ-UHFFFAOYSA-N
XLogP11.27
TPSA160.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.59
LogP ≤ 511.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol (CID 158335121) is 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol is CC(C)(C)CC(=O)NCC=O.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCN)CCCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NCCCCO)CC4)n3)ccc21.
What is the InChIKey of 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol?
The InChIKey is GQMHBTYILYKAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O.C28H41N3O.C8H15NO2/c1-29(2)14-15-30(3,4)26-22-23(10-11-25(26)29)27-8-7-9-28(32-27)34-18-12-24(13-19-34)33(20-16-31)17-5-6-21-35;1-27(2)14-15-28(3,4)24-20-21(10-11-23(24)27)25-8-7-9-26(30-25)31-17-12-22(13-18-31)29-16-5-6-19-32;1-8(2,3)6-7(11)9-4-5-10/h7-11,22,24,35H,5-6,12-21,31H2,1-4H3;7-11,20,22,29,32H,5-6,12-19H2,1-4H3;5H,4,6H2,1-3H3,(H,9,11).
What are the key properties of 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol?
4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol has a molecular weight of 1071.59 g/mol, XLogP of 11.27, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;3,3-dimethyl-N-(2-oxoethyl)butanamide;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 158335121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).