(2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol

C53H66F3N5O7 — CID 157062272

IUPAC(2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol
SMILESCC[C@H](O)CN1CCCCC1.NC[C@H](O)CN1CCCCC1.O=C1c2ccccc2C(=O)c2c(F)ccc(F)c21.O=C1c2ccccc2C(=O)c2c(NC[C@H](O)CN3CCCCC3)ccc(F)c21
InChIInChI=1S/C22H23FN2O3.C14H6F2O2.C9H19NO.C8H18N2O/c23-17-8-9-18(24-12-14(26)13-25-10-4-1-5-11-25)20-19(17)21(27)15-6-2-3-7-16(15)22(20)28;15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18;1-2-9(11)8-10-6-4-3-5-7-10;9-6-8(11)7-10-4-2-1-3-5-10/h2-3,6-9,14,24,26H,1,4-5,10-13H2;1-6H;9,11H,2-8H2,1H3;8,11H,1-7,9H2/t14-;;9-;8-/m0.00/s1
InChIKeyABLSHYXCZQMAOM-GKTGTGOJSA-N
MW942.13 g/mol
LogP6.64
Rot. Bonds11

About (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol

(2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol (PubChem CID 157062272) has the molecular formula C53H66F3N5O7 and a molecular weight of 942.13 g/mol. Its IUPAC name is (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol
PubChem CID157062272
Molecular FormulaC53H66F3N5O7
Molecular Weight942.13 g/mol
Exact Mass941.49
IUPAC Name(2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol
SMILESCC[C@H](O)CN1CCCCC1.NC[C@H](O)CN1CCCCC1.O=C1c2ccccc2C(=O)c2c(F)ccc(F)c21.O=C1c2ccccc2C(=O)c2c(NC[C@H](O)CN3CCCCC3)ccc(F)c21
InChIInChI=1S/C22H23FN2O3.C14H6F2O2.C9H19NO.C8H18N2O/c23-17-8-9-18(24-12-14(26)13-25-10-4-1-5-11-25)20-19(17)21(27)15-6-2-3-7-16(15)22(20)28;15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18;1-2-9(11)8-10-6-4-3-5-7-10;9-6-8(11)7-10-4-2-1-3-5-10/h2-3,6-9,14,24,26H,1,4-5,10-13H2;1-6H;9,11H,2-8H2,1H3;8,11H,1-7,9H2/t14-;;9-;8-/m0.00/s1
InChIKeyABLSHYXCZQMAOM-GKTGTGOJSA-N
XLogP6.64
TPSA176.74 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.13
LogP ≤ 56.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol with MolForge

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Related Compounds

1,5-Bis[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
CID 335352
9,10-Anthracenedione, 1,4-bis((3-(4-morpholinyl)propyl)amino)-
CID 386271
3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[4-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 188690
1,4-Bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione
CID 11375969
9,10-Anthracenedione, 1,4-bis((3-((2-hydroxyethyl)amino)propyl)amino)-
CID 72743
1,4-Bis[2-[bis(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione
CID 153175
3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
CID 10509575
3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
CID 10629156
1,4-Bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione
CID 11154907
1-[3-[2-Hydroxyethyl(methyl)amino]propylamino]anthracene-9,10-dione
CID 11739247
3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
CID 11766124
3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-[3-[4-(3-hydroxypropyl)piperazin-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 13997488

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol?
The IUPAC name of (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol (CID 157062272) is (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol?
The canonical SMILES for (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol is CC[C@H](O)CN1CCCCC1.NC[C@H](O)CN1CCCCC1.O=C1c2ccccc2C(=O)c2c(F)ccc(F)c21.O=C1c2ccccc2C(=O)c2c(NC[C@H](O)CN3CCCCC3)ccc(F)c21.
What is the InChIKey of (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol?
The InChIKey is ABLSHYXCZQMAOM-GKTGTGOJSA-N. The full InChI is InChI=1S/C22H23FN2O3.C14H6F2O2.C9H19NO.C8H18N2O/c23-17-8-9-18(24-12-14(26)13-25-10-4-1-5-11-25)20-19(17)21(27)15-6-2-3-7-16(15)22(20)28;15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18;1-2-9(11)8-10-6-4-3-5-7-10;9-6-8(11)7-10-4-2-1-3-5-10/h2-3,6-9,14,24,26H,1,4-5,10-13H2;1-6H;9,11H,2-8H2,1H3;8,11H,1-7,9H2/t14-;;9-;8-/m0.00/s1.
What are the key properties of (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol?
(2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol has a molecular weight of 942.13 g/mol, XLogP of 6.64, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol is sourced from PubChem (CID 157062272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).