(2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol

C56H82N6O5 — CID 158253047

IUPAC(2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(=O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NCC[C@@H](O)CO)CC4)n3)ccc21.NCC[C@@H](O)CO
InChIInChI=1S/C28H41N3O2.C24H30N2O.C4H11NO2/c1-27(2)13-14-28(3,4)24-18-20(8-9-23(24)27)25-6-5-7-26(30-25)31-16-11-21(12-17-31)29-15-10-22(33)19-32;1-23(2)12-13-24(3,4)20-16-17(8-9-19(20)23)21-6-5-7-22(25-21)26-14-10-18(27)11-15-26;5-2-1-4(7)3-6/h5-9,18,21-22,29,32-33H,10-17,19H2,1-4H3;5-9,16H,10-15H2,1-4H3;4,6-7H,1-3,5H2/t22-;;4-/m1.1/s1
InChIKeyGGYHVXGLDHOMPT-BGXFSNJWSA-N
MW919.31 g/mol
LogP8.35
Rot. Bonds12

About (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol

(2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol (PubChem CID 158253047) has the molecular formula C56H82N6O5 and a molecular weight of 919.31 g/mol. Its IUPAC name is (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol.

Molecular Properties

Compound Name(2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol
PubChem CID158253047
Molecular FormulaC56H82N6O5
Molecular Weight919.31 g/mol
Exact Mass918.63
IUPAC Name(2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(=O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NCC[C@@H](O)CO)CC4)n3)ccc21.NCC[C@@H](O)CO
InChIInChI=1S/C28H41N3O2.C24H30N2O.C4H11NO2/c1-27(2)13-14-28(3,4)24-18-20(8-9-23(24)27)25-6-5-7-26(30-25)31-16-11-21(12-17-31)29-15-10-22(33)19-32;1-23(2)12-13-24(3,4)20-16-17(8-9-19(20)23)21-6-5-7-22(25-21)26-14-10-18(27)11-15-26;5-2-1-4(7)3-6/h5-9,18,21-22,29,32-33H,10-17,19H2,1-4H3;5-9,16H,10-15H2,1-4H3;4,6-7H,1-3,5H2/t22-;;4-/m1.1/s1
InChIKeyGGYHVXGLDHOMPT-BGXFSNJWSA-N
XLogP8.35
TPSA168.30 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500919.31
LogP ≤ 58.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol?
The IUPAC name of (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol (CID 158253047) is (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol.
What is the SMILES notation for (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol?
The canonical SMILES for (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(=O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NCC[C@@H](O)CO)CC4)n3)ccc21.NCC[C@@H](O)CO.
What is the InChIKey of (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol?
The InChIKey is GGYHVXGLDHOMPT-BGXFSNJWSA-N. The full InChI is InChI=1S/C28H41N3O2.C24H30N2O.C4H11NO2/c1-27(2)13-14-28(3,4)24-18-20(8-9-23(24)27)25-6-5-7-26(30-25)31-16-11-21(12-17-31)29-15-10-22(33)19-32;1-23(2)12-13-24(3,4)20-16-17(8-9-19(20)23)21-6-5-7-22(25-21)26-14-10-18(27)11-15-26;5-2-1-4(7)3-6/h5-9,18,21-22,29,32-33H,10-17,19H2,1-4H3;5-9,16H,10-15H2,1-4H3;4,6-7H,1-3,5H2/t22-;;4-/m1.1/s1.
What are the key properties of (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol?
(2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol has a molecular weight of 919.31 g/mol, XLogP of 8.35, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-aminobutane-1,2-diol;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-one;(2R)-4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butane-1,2-diol is sourced from PubChem (CID 158253047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).