(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

C26H36N4O2 — CID 67247546

IUPAC(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
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(=O)[C@@H](N)CO)CC4)n3)ccc21
InChIInChI=1S/C26H36N4O2/c1-25(2)10-11-26(3,4)20-16-18(8-9-19(20)25)22-6-5-7-23(28-22)29-12-14-30(15-13-29)24(32)21(27)17-31/h5-9,16,21,31H,10-15,17,27H2,1-4H3/t21-/m0/s1
InChIKeyGURLVBQDSKZVCD-NRFANRHFSA-N
MW436.60 g/mol
LogP3.07
Rot. Bonds4

About (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

(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 (PubChem CID 67247546) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67247546
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name(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
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(=O)[C@@H](N)CO)CC4)n3)ccc21
InChIInChI=1S/C26H36N4O2/c1-25(2)10-11-26(3,4)20-16-18(8-9-19(20)25)22-6-5-7-23(28-22)29-12-14-30(15-13-29)24(32)21(27)17-31/h5-9,16,21,31H,10-15,17,27H2,1-4H3/t21-/m0/s1
InChIKeyGURLVBQDSKZVCD-NRFANRHFSA-N
XLogP3.07
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(=O)[C@@H](N)CO)CC4)n3)ccc21.
What is the InChIKey of (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?
The InChIKey is GURLVBQDSKZVCD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-25(2)10-11-26(3,4)20-16-18(8-9-19(20)25)22-6-5-7-23(28-22)29-12-14-30(15-13-29)24(32)21(27)17-31/h5-9,16,21,31H,10-15,17,27H2,1-4H3/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.60 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67247546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).