adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane

C147H223F3N18O9 — CID 162263875

IUPACadamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane
SMILESC.NCCCCN1CCN(c2cccc(F)n2)CC1.O=C(CCCCCN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCN(c2cccc(F)n2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCN(c2cccc([18F])n2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCN(c2cccc([N+](=O)[O-])n2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCNCC1)C12CC3CC(CC(C3)C1)C2.O=C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H40N2O.2C25H36FN3O.C25H36N4O3.C20H34N2O.C13H21FN4.C11H16O2.CH4/c30-26(27-18-23-15-24(19-27)17-25(16-23)20-27)9-5-2-6-10-28-11-13-29(14-12-28)21-22-7-3-1-4-8-22;2*26-23-6-4-7-24(27-23)29-11-9-28(10-12-29)8-3-1-2-5-22(30)25-16-19-13-20(17-25)15-21(14-19)18-25;30-22(25-16-19-13-20(17-25)15-21(14-19)18-25)5-2-1-3-8-27-9-11-28(12-10-27)23-6-4-7-24(26-23)29(31)32;23-19(4-2-1-3-7-22-8-5-21-6-9-22)20-13-16-10-17(14-20)12-18(11-16)15-20;14-12-4-3-5-13(16-12)18-10-8-17(9-11-18)7-2-1-6-15;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h1,3-4,7-8,23-25H,2,5-6,9-21H2;2*4,6-7,19-21H,1-3,5,8-18H2;4,6-7,19-21H,1-3,5,8-18H2;16-18,21H,1-15H2;3-5H,1-2,6-11,15H2;7-9H,1-6H2,(H,12,13);1H4/i;26-1;;;;;;
InChIKeyZZPZCJLIXZSWQC-JRDVQWJJSA-N
MW2442.51 g/mol
LogP26.23
Rot. Bonds47

About adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane

adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane (PubChem CID 162263875) has the molecular formula C147H223F3N18O9 and a molecular weight of 2442.51 g/mol. Its IUPAC name is adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane.

Molecular Properties

Compound Nameadamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane
PubChem CID162263875
Molecular FormulaC147H223F3N18O9
Molecular Weight2442.51 g/mol
Exact Mass2440.75
IUPAC Nameadamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane
SMILESC.NCCCCN1CCN(c2cccc(F)n2)CC1.O=C(CCCCCN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCN(c2cccc(F)n2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCN(c2cccc([18F])n2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCN(c2cccc([N+](=O)[O-])n2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCNCC1)C12CC3CC(CC(C3)C1)C2.O=C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H40N2O.2C25H36FN3O.C25H36N4O3.C20H34N2O.C13H21FN4.C11H16O2.CH4/c30-26(27-18-23-15-24(19-27)17-25(16-23)20-27)9-5-2-6-10-28-11-13-29(14-12-28)21-22-7-3-1-4-8-22;2*26-23-6-4-7-24(27-23)29-11-9-28(10-12-29)8-3-1-2-5-22(30)25-16-19-13-20(17-25)15-21(14-19)18-25;30-22(25-16-19-13-20(17-25)15-21(14-19)18-25)5-2-1-3-8-27-9-11-28(12-10-27)23-6-4-7-24(26-23)29(31)32;23-19(4-2-1-3-7-22-8-5-21-6-9-22)20-13-16-10-17(14-20)12-18(11-16)15-20;14-12-4-3-5-13(16-12)18-10-8-17(9-11-18)7-2-1-6-15;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h1,3-4,7-8,23-25H,2,5-6,9-21H2;2*4,6-7,19-21H,1-3,5,8-18H2;4,6-7,19-21H,1-3,5,8-18H2;16-18,21H,1-15H2;3-5H,1-2,6-11,15H2;7-9H,1-6H2,(H,12,13);1H4/i;26-1;;;;;;
InChIKeyZZPZCJLIXZSWQC-JRDVQWJJSA-N
XLogP26.23
TPSA291.04 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds47
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002442.51
LogP ≤ 526.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane?
The IUPAC name of adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane (CID 162263875) is adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane.
What is the SMILES notation for adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane?
The canonical SMILES for adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane is C.NCCCCN1CCN(c2cccc(F)n2)CC1.O=C(CCCCCN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCN(c2cccc(F)n2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCN(c2cccc([18F])n2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCN(c2cccc([N+](=O)[O-])n2)CC1)C12CC3CC(CC(C3)C1)C2.O=C(CCCCCN1CCNCC1)C12CC3CC(CC(C3)C1)C2.O=C(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane?
The InChIKey is ZZPZCJLIXZSWQC-JRDVQWJJSA-N. The full InChI is InChI=1S/C27H40N2O.2C25H36FN3O.C25H36N4O3.C20H34N2O.C13H21FN4.C11H16O2.CH4/c30-26(27-18-23-15-24(19-27)17-25(16-23)20-27)9-5-2-6-10-28-11-13-29(14-12-28)21-22-7-3-1-4-8-22;2*26-23-6-4-7-24(27-23)29-11-9-28(10-12-29)8-3-1-2-5-22(30)25-16-19-13-20(17-25)15-21(14-19)18-25;30-22(25-16-19-13-20(17-25)15-21(14-19)18-25)5-2-1-3-8-27-9-11-28(12-10-27)23-6-4-7-24(26-23)29(31)32;23-19(4-2-1-3-7-22-8-5-21-6-9-22)20-13-16-10-17(14-20)12-18(11-16)15-20;14-12-4-3-5-13(16-12)18-10-8-17(9-11-18)7-2-1-6-15;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h1,3-4,7-8,23-25H,2,5-6,9-21H2;2*4,6-7,19-21H,1-3,5,8-18H2;4,6-7,19-21H,1-3,5,8-18H2;16-18,21H,1-15H2;3-5H,1-2,6-11,15H2;7-9H,1-6H2,(H,12,13);1H4/i;26-1;;;;;;.
What are the key properties of adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane?
adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane has a molecular weight of 2442.51 g/mol, XLogP of 26.23, 47 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane is sourced from PubChem (CID 162263875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).