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

C158H219BrClN19O14 — CID 162165161

IUPAC2-(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
SMILESCOc1ccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1.COc1ccccc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1.Cc1ccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c(Cl)c1.N#CC[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1.O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2Br)CC1.O=C([C@H]1CCCN1C(=O)CC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H39N3O2.C27H36N4O2.C26H36ClN3O2.2C26H37N3O3.C25H34BrN3O2/c32-26(19-28-16-22-13-23(17-28)15-24(14-22)18-28)31-8-4-7-25(31)27(33)30-11-9-29(10-12-30)20-21-5-2-1-3-6-21;28-7-6-24(26(33)31-10-8-30(9-11-31)19-20-4-2-1-3-5-20)29-25(32)18-27-15-21-12-22(16-27)14-23(13-21)17-27;1-18-2-3-22(23(27)8-18)17-29-4-6-30(7-5-29)25(32)16-28-24(31)15-26-12-19-9-20(13-26)11-21(10-19)14-26;1-32-23-4-2-19(3-5-23)18-28-6-8-29(9-7-28)25(31)17-27-24(30)16-26-13-20-10-21(14-26)12-22(11-20)15-26;1-32-23-5-3-2-4-22(23)18-28-6-8-29(9-7-28)25(31)17-27-24(30)16-26-13-19-10-20(14-26)12-21(11-19)15-26;26-22-4-2-1-3-21(22)17-28-5-7-29(8-6-28)24(31)16-27-23(30)15-25-12-18-9-19(13-25)11-20(10-18)14-25/h1-3,5-6,22-25H,4,7-20H2;1-5,21-24H,6,8-19H2,(H,29,32);2-3,8,19-21H,4-7,9-17H2,1H3,(H,28,31);2-5,20-22H,6-18H2,1H3,(H,27,30);2-5,19-21H,6-18H2,1H3,(H,27,30);1-4,18-20H,5-17H2,(H,27,30)/t22?,23?,24?,25-,28?;21?,22?,23?,24-,27?;;;;/m11..../s1
InChIKeyZNAIYJDLMAVJJZ-QWAJIIPXSA-N
MW2723.97 g/mol
LogP21.22
Rot. Bonds38

About 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

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 (PubChem CID 162165161) has the molecular formula C158H219BrClN19O14 and a molecular weight of 2723.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162165161
Molecular FormulaC158H219BrClN19O14
Molecular Weight2723.97 g/mol
Exact Mass2720.59
IUPAC Name2-(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
SMILESCOc1ccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1.COc1ccccc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1.Cc1ccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c(Cl)c1.N#CC[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1.O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2Br)CC1.O=C([C@H]1CCCN1C(=O)CC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H39N3O2.C27H36N4O2.C26H36ClN3O2.2C26H37N3O3.C25H34BrN3O2/c32-26(19-28-16-22-13-23(17-28)15-24(14-22)18-28)31-8-4-7-25(31)27(33)30-11-9-29(10-12-30)20-21-5-2-1-3-6-21;28-7-6-24(26(33)31-10-8-30(9-11-31)19-20-4-2-1-3-5-20)29-25(32)18-27-15-21-12-22(16-27)14-23(13-21)17-27;1-18-2-3-22(23(27)8-18)17-29-4-6-30(7-5-29)25(32)16-28-24(31)15-26-12-19-9-20(13-26)11-21(10-19)14-26;1-32-23-4-2-19(3-5-23)18-28-6-8-29(9-7-28)25(31)17-27-24(30)16-26-13-20-10-21(14-26)12-22(11-20)15-26;1-32-23-5-3-2-4-22(23)18-28-6-8-29(9-7-28)25(31)17-27-24(30)16-26-13-19-10-20(14-26)12-21(11-19)15-26;26-22-4-2-1-3-21(22)17-28-5-7-29(8-6-28)24(31)16-27-23(30)15-25-12-18-9-19(13-25)11-20(10-18)14-25/h1-3,5-6,22-25H,4,7-20H2;1-5,21-24H,6,8-19H2,(H,29,32);2-3,8,19-21H,4-7,9-17H2,1H3,(H,28,31);2-5,20-22H,6-18H2,1H3,(H,27,30);2-5,19-21H,6-18H2,1H3,(H,27,30);1-4,18-20H,5-17H2,(H,27,30)/t22?,23?,24?,25-,28?;21?,22?,23?,24-,27?;;;;/m11..../s1
InChIKeyZNAIYJDLMAVJJZ-QWAJIIPXSA-N
XLogP21.22
TPSA349.36 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002723.97
LogP ≤ 521.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1.COc1ccccc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1.Cc1ccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c(Cl)c1.N#CC[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1.O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2Br)CC1.O=C([C@H]1CCCN1C(=O)CC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is ZNAIYJDLMAVJJZ-QWAJIIPXSA-N. The full InChI is InChI=1S/C28H39N3O2.C27H36N4O2.C26H36ClN3O2.2C26H37N3O3.C25H34BrN3O2/c32-26(19-28-16-22-13-23(17-28)15-24(14-22)18-28)31-8-4-7-25(31)27(33)30-11-9-29(10-12-30)20-21-5-2-1-3-6-21;28-7-6-24(26(33)31-10-8-30(9-11-31)19-20-4-2-1-3-5-20)29-25(32)18-27-15-21-12-22(16-27)14-23(13-21)17-27;1-18-2-3-22(23(27)8-18)17-29-4-6-30(7-5-29)25(32)16-28-24(31)15-26-12-19-9-20(13-26)11-21(10-19)14-26;1-32-23-4-2-19(3-5-23)18-28-6-8-29(9-7-28)25(31)17-27-24(30)16-26-13-20-10-21(14-26)12-22(11-20)15-26;1-32-23-5-3-2-4-22(23)18-28-6-8-29(9-7-28)25(31)17-27-24(30)16-26-13-19-10-20(14-26)12-21(11-19)15-26;26-22-4-2-1-3-21(22)17-28-5-7-29(8-6-28)24(31)16-27-23(30)15-25-12-18-9-19(13-25)11-20(10-18)14-25/h1-3,5-6,22-25H,4,7-20H2;1-5,21-24H,6,8-19H2,(H,29,32);2-3,8,19-21H,4-7,9-17H2,1H3,(H,28,31);2-5,20-22H,6-18H2,1H3,(H,27,30);2-5,19-21H,6-18H2,1H3,(H,27,30);1-4,18-20H,5-17H2,(H,27,30)/t22?,23?,24?,25-,28?;21?,22?,23?,24-,27?;;;;/m11..../s1.
What are the key properties of 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?
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 has a molecular weight of 2723.97 g/mol, XLogP of 21.22, 38 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162165161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).