dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide

C51H72F2Li2N8O5 — CID 158178530

IUPACdilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide
SMILESCCC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.O=C([O-])CC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.O=C=O.[Li+].[Li+].[OH-]
InChIInChI=1S/C25H35FN4O2.C25H37FN4.CO2.2Li.H2O/c26-20-7-6-18-8-11-29-25(22(18)16-20)30-14-9-21(10-15-30)27-12-13-28-23(17-24(31)32)19-4-2-1-3-5-19;1-2-24(20-6-4-3-5-7-20)28-15-14-27-22-11-16-30(17-12-22)25-23-18-21(26)9-8-19(23)10-13-29-25;2-1-3;;;/h6-8,11,16,19,21,23,27-28H,1-5,9-10,12-15,17H2,(H,31,32);8-10,13,18,20,22,24,27-28H,2-7,11-12,14-17H2,1H3;;;;1H2/q;;;2*+1;/p-2
InChIKeyAJUJAUKBCWMFPQ-UHFFFAOYSA-L
MW929.07 g/mol
LogP0.74
Rot. Bonds17

About dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide

dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide (PubChem CID 158178530) has the molecular formula C51H72F2Li2N8O5 and a molecular weight of 929.07 g/mol. Its IUPAC name is dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide.

Molecular Properties

Compound Namedilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide
PubChem CID158178530
Molecular FormulaC51H72F2Li2N8O5
Molecular Weight929.07 g/mol
Exact Mass928.59
IUPAC Namedilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide
SMILESCCC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.O=C([O-])CC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.O=C=O.[Li+].[Li+].[OH-]
InChIInChI=1S/C25H35FN4O2.C25H37FN4.CO2.2Li.H2O/c26-20-7-6-18-8-11-29-25(22(18)16-20)30-14-9-21(10-15-30)27-12-13-28-23(17-24(31)32)19-4-2-1-3-5-19;1-2-24(20-6-4-3-5-7-20)28-15-14-27-22-11-16-30(17-12-22)25-23-18-21(26)9-8-19(23)10-13-29-25;2-1-3;;;/h6-8,11,16,19,21,23,27-28H,1-5,9-10,12-15,17H2,(H,31,32);8-10,13,18,20,22,24,27-28H,2-7,11-12,14-17H2,1H3;;;;1H2/q;;;2*+1;/p-2
InChIKeyAJUJAUKBCWMFPQ-UHFFFAOYSA-L
XLogP0.74
TPSA184.65 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.07
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
CID 119098923
(3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid
CID 121417610
3-Cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoic acid
CID 121417621
(2S)-2-cyclohexyl-2-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid
CID 121417623
Methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate
CID 121417636
(2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid
CID 121417664
(3R)-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid
CID 121417669
3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid
CID 121417681
3-cyclohexyl-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid
CID 121417720
(2S)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid
CID 121417730
1-[3-[2-(Cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid
CID 123195144
3-Cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate
CID 140827158

Frequently Asked Questions

What is the IUPAC name of dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide?
The IUPAC name of dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide (CID 158178530) is dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide.
What is the SMILES notation for dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide?
The canonical SMILES for dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide is CCC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.O=C([O-])CC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.O=C=O.[Li+].[Li+].[OH-].
What is the InChIKey of dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide?
The InChIKey is AJUJAUKBCWMFPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H35FN4O2.C25H37FN4.CO2.2Li.H2O/c26-20-7-6-18-8-11-29-25(22(18)16-20)30-14-9-21(10-15-30)27-12-13-28-23(17-24(31)32)19-4-2-1-3-5-19;1-2-24(20-6-4-3-5-7-20)28-15-14-27-22-11-16-30(17-12-22)25-23-18-21(26)9-8-19(23)10-13-29-25;2-1-3;;;/h6-8,11,16,19,21,23,27-28H,1-5,9-10,12-15,17H2,(H,31,32);8-10,13,18,20,22,24,27-28H,2-7,11-12,14-17H2,1H3;;;;1H2/q;;;2*+1;/p-2.
What are the key properties of dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide?
dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide has a molecular weight of 929.07 g/mol, XLogP of 0.74, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide is sourced from PubChem (CID 158178530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).