4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione

C56H78N4O9 — CID 91091416

IUPAC4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione
SMILESCOCCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(C(=O)CCN)C(N)C(O)CC(=O)N2CCCC(C(CCCC(O)OC)c3ccccc3Oc3ccccc3C)C2)C1
InChIInChI=1S/C56H78N4O9/c1-39-18-5-9-25-48(39)68-50-27-11-7-22-44(50)43(23-15-29-53(64)67-4)41-20-16-33-59(37-41)52(63)36-47(62)54(58)55(46(61)30-32-57)60-34-17-21-42(38-60)56(65,31-13-14-35-66-3)45-24-8-12-28-51(45)69-49-26-10-6-19-40(49)2/h5-12,18-19,22,24-28,41-43,47,53-55,62,64-65H,13-17,20-21,23,29-38,57-58H2,1-4H3
InChIKeyWDQDQXORJGKWRK-UHFFFAOYSA-N
MW951.26 g/mol
LogP8.13
Rot. Bonds26

About 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione

4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione (PubChem CID 91091416) has the molecular formula C56H78N4O9 and a molecular weight of 951.26 g/mol. Its IUPAC name is 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione.

Molecular Properties

Compound Name4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione
PubChem CID91091416
Molecular FormulaC56H78N4O9
Molecular Weight951.26 g/mol
Exact Mass950.58
IUPAC Name4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione
SMILESCOCCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(C(=O)CCN)C(N)C(O)CC(=O)N2CCCC(C(CCCC(O)OC)c3ccccc3Oc3ccccc3C)C2)C1
InChIInChI=1S/C56H78N4O9/c1-39-18-5-9-25-48(39)68-50-27-11-7-22-44(50)43(23-15-29-53(64)67-4)41-20-16-33-59(37-41)52(63)36-47(62)54(58)55(46(61)30-32-57)60-34-17-21-42(38-60)56(65,31-13-14-35-66-3)45-24-8-12-28-51(45)69-49-26-10-6-19-40(49)2/h5-12,18-19,22,24-28,41-43,47,53-55,62,64-65H,13-17,20-21,23,29-38,57-58H2,1-4H3
InChIKeyWDQDQXORJGKWRK-UHFFFAOYSA-N
XLogP8.13
TPSA190.27 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.26
LogP ≤ 58.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione with MolForge

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Related Compounds

4-amino-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]butan-1-one
CID 59620446
N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide
CID 67192984
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031
(3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191381
(3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one
CID 58246902
(3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5,5-dimethyl-3-(methylaminomethyl)hexan-1-one
CID 58246746
(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67194459
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68990476
3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67190737
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989146

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione?
The IUPAC name of 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione (CID 91091416) is 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione.
What is the SMILES notation for 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione?
The canonical SMILES for 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione is COCCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(C(=O)CCN)C(N)C(O)CC(=O)N2CCCC(C(CCCC(O)OC)c3ccccc3Oc3ccccc3C)C2)C1.
What is the InChIKey of 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione?
The InChIKey is WDQDQXORJGKWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N4O9/c1-39-18-5-9-25-48(39)68-50-27-11-7-22-44(50)43(23-15-29-53(64)67-4)41-20-16-33-59(37-41)52(63)36-47(62)54(58)55(46(61)30-32-57)60-34-17-21-42(38-60)56(65,31-13-14-35-66-3)45-24-8-12-28-51(45)69-49-26-10-6-19-40(49)2/h5-12,18-19,22,24-28,41-43,47,53-55,62,64-65H,13-17,20-21,23,29-38,57-58H2,1-4H3.
What are the key properties of 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione?
4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione has a molecular weight of 951.26 g/mol, XLogP of 8.13, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-3-hydroxy-5-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-1-[3-[5-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]octane-1,6-dione is sourced from PubChem (CID 91091416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).