2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane

C61H83N5O6 — CID 159466670

IUPAC2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane
SMILESC.C=CC(c1ccccc1)N1CCN(C(=O)CCC(=O)C23CC4CC(CC(C4)C2)C3)CC1.COc1cccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C33H43N3O4.C27H36N2O2.CH4/c1-39-29-7-4-5-24(16-29)23-40-30-8-3-2-6-28(30)22-35-9-11-36(12-10-35)32(38)21-34-31(37)20-33-17-25-13-26(18-33)15-27(14-25)19-33;1-2-24(23-6-4-3-5-7-23)28-10-12-29(13-11-28)26(31)9-8-25(30)27-17-20-14-21(18-27)16-22(15-20)19-27;/h2-8,16,25-27H,9-15,17-23H2,1H3,(H,34,37);2-7,20-22,24H,1,8-19H2;1H4
InChIKeyLVGQSTWTDNQGLR-UHFFFAOYSA-N
MW982.36 g/mol
LogP9.90
Rot. Bonds17

About 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane

2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane (PubChem CID 159466670) has the molecular formula C61H83N5O6 and a molecular weight of 982.36 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane
PubChem CID159466670
Molecular FormulaC61H83N5O6
Molecular Weight982.36 g/mol
Exact Mass981.63
IUPAC Name2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane
SMILESC.C=CC(c1ccccc1)N1CCN(C(=O)CCC(=O)C23CC4CC(CC(C4)C2)C3)CC1.COc1cccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C33H43N3O4.C27H36N2O2.CH4/c1-39-29-7-4-5-24(16-29)23-40-30-8-3-2-6-28(30)22-35-9-11-36(12-10-35)32(38)21-34-31(37)20-33-17-25-13-26(18-33)15-27(14-25)19-33;1-2-24(23-6-4-3-5-7-23)28-10-12-29(13-11-28)26(31)9-8-25(30)27-17-20-14-21(18-27)16-22(15-20)19-27;/h2-8,16,25-27H,9-15,17-23H2,1H3,(H,34,37);2-7,20-22,24H,1,8-19H2;1H4
InChIKeyLVGQSTWTDNQGLR-UHFFFAOYSA-N
XLogP9.90
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.36
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane with MolForge

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Related Compounds

2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 71262836
methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
CID 123192640
methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
CID 161413687
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 55355829
2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
CID 46103447
1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 86768111
2-(1-adamantyl)-1-[(2R)-2-(4-benzylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone;2-(1-adamantyl)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-cyano-1-oxopropan-2-yl]acetamide;2-(1-adamantyl)-N-[2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide;2-(1-adamantyl)-N-[2-[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide;2-(1-adamantyl)-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide;2-(1-adamantyl)-N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 162165161
methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate
CID 144527603
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7360322
(3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
CID 6734510
N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17374929
N-[2-[4-[(5-bromo-2-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide
CID 157210502

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane?
The IUPAC name of 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane (CID 159466670) is 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane is C.C=CC(c1ccccc1)N1CCN(C(=O)CCC(=O)C23CC4CC(CC(C4)C2)C3)CC1.COc1cccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane?
The InChIKey is LVGQSTWTDNQGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4.C27H36N2O2.CH4/c1-39-29-7-4-5-24(16-29)23-40-30-8-3-2-6-28(30)22-35-9-11-36(12-10-35)32(38)21-34-31(37)20-33-17-25-13-26(18-33)15-27(14-25)19-33;1-2-24(23-6-4-3-5-7-23)28-10-12-29(13-11-28)26(31)9-8-25(30)27-17-20-14-21(18-27)16-22(15-20)19-27;/h2-8,16,25-27H,9-15,17-23H2,1H3,(H,34,37);2-7,20-22,24H,1,8-19H2;1H4.
What are the key properties of 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane?
2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane has a molecular weight of 982.36 g/mol, XLogP of 9.90, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane is sourced from PubChem (CID 159466670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).