1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one

C₁₃₃H₁₉₉N₁₇O₁₃ — CID 160691294

About 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one

1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 160691294) has the molecular formula C₁₃₃H₁₉₉N₁₇O₁₃ and a molecular weight of 2244.16 g/mol. Its IUPAC name is 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one
• PubChem CID: 160691294
• Molecular Formula: C₁₃₃H₁₉₉N₁₇O₁₃
• Molecular Weight: 2244.16 g/mol
• Exact Mass: 2242.54
• IUPAC Name: 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one
• SMILES: CC.CC(C)C(=O)C1CC2(C1)CC(c1ccccn1)C2.CC(C)C(=O)N1CCC(C(C)O)C1.CC(C)C(=O)N1CCCN(CC2=Nc3ccccc3C2)CC1.CC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1CO.CC(C)C(=O)N1CCc2c(cnn2CCN2CCCC2)C1.CC(C)C(=O)N1Cc2c([nH]c3ccccc23)CC1c1ccccc1.CC1CCN(C2CCN(C(=O)C(C)C)CC2)C1.COc1ccccc1N1CCN(C(=O)C(C)C)C(Cc2ccccc2)C1
• InChI: InChI=1S/C22H28N2O2.C21H22N2O.C18H25N3O.C16H26N4O.C16H21NO.C14H26N2O4.C14H26N2O.C10H19NO2.C2H6/c1-17(2)22(25)24-14-13-23(20-11-7-8-12-21(20)26-3)16-19(24)15-18-9-5-4-6-10-18;1-14(2)21(24)23-13-17-16-10-6-7-11-18(16)22-19(17)12-20(23)15-8-4-3-5-9-15;1-14(2)18(22)21-9-5-8-20(10-11-21)13-16-12-15-6-3-4-7-17(15)19-16;1-13(2)16(21)19-8-5-15-14(12-19)11-17-20(15)10-9-18-6-3-4-7-18;1-11(2)15(18)13-9-16(10-13)7-12(8-16)14-5-3-4-6-17-14;1-10(2)12(18)16-7-6-15(8-11(16)9-17)13(19)20-14(3,4)5;1-11(2)14(17)15-8-5-13(6-9-15)16-7-4-12(3)10-16;1-7(2)10(13)11-5-4-9(6-11)8(3)12;1-2/h4-12,17,19H,13-16H2,1-3H3;3-11,14,20,22H,12-13H2,1-2H3;3-4,6-7,14H,5,8-13H2,1-2H3;11,13H,3-10,12H2,1-2H3;3-6,11-13H,7-10H2,1-2H3;10-11,17H,6-9H2,1-5H3;11-13H,4-10H2,1-3H3;7-9,12H,4-6H2,1-3H3;1-2H3
• InChIKey: RPKZPNBPOFOJFT-UHFFFAOYSA-N
• XLogP: 20.62
• TPSA: 310.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.16
LogP ≤ 5	20.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one?

The IUPAC name of 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one (CID 160691294) is 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one is CC.CC(C)C(=O)C1CC2(C1)CC(c1ccccn1)C2.CC(C)C(=O)N1CCC(C(C)O)C1.CC(C)C(=O)N1CCCN(CC2=Nc3ccccc3C2)CC1.CC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1CO.CC(C)C(=O)N1CCc2c(cnn2CCN2CCCC2)C1.CC(C)C(=O)N1Cc2c([nH]c3ccccc23)CC1c1ccccc1.CC1CCN(C2CCN(C(=O)C(C)C)CC2)C1.COc1ccccc1N1CCN(C(=O)C(C)C)C(Cc2ccccc2)C1.

What is the InChIKey of 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one?

The InChIKey is RPKZPNBPOFOJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C21H22N2O.C18H25N3O.C16H26N4O.C16H21NO.C14H26N2O4.C14H26N2O.C10H19NO2.C2H6/c1-17(2)22(25)24-14-13-23(20-11-7-8-12-21(20)26-3)16-19(24)15-18-9-5-4-6-10-18;1-14(2)21(24)23-13-17-16-10-6-7-11-18(16)22-19(17)12-20(23)15-8-4-3-5-9-15;1-14(2)18(22)21-9-5-8-20(10-11-21)13-16-12-15-6-3-4-7-17(15)19-16;1-13(2)16(21)19-8-5-15-14(12-19)11-17-20(15)10-9-18-6-3-4-7-18;1-11(2)15(18)13-9-16(10-13)7-12(8-16)14-5-3-4-6-17-14;1-10(2)12(18)16-7-6-15(8-11(16)9-17)13(19)20-14(3,4)5;1-11(2)14(17)15-8-5-13(6-9-15)16-7-4-12(3)10-16;1-7(2)10(13)11-5-4-9(6-11)8(3)12;1-2/h4-12,17,19H,13-16H2,1-3H3;3-11,14,20,22H,12-13H2,1-2H3;3-4,6-7,14H,5,8-13H2,1-2H3;11,13H,3-10,12H2,1-2H3;3-6,11-13H,7-10H2,1-2H3;10-11,17H,6-9H2,1-5H3;11-13H,4-10H2,1-3H3;7-9,12H,4-6H2,1-3H3;1-2H3.

What are the key properties of 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one?

1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 2244.16 g/mol, XLogP of 20.62, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-benzyl-4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one;tert-butyl 3-(hydroxymethyl)-4-(2-methylpropanoyl)piperazine-1-carboxylate;ethane;1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;1-[4-(3H-indol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;2-methyl-1-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-(3-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one;2-methyl-1-(6-pyridin-2-ylspiro[3.3]heptan-2-yl)propan-1-one;2-methyl-1-[1-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 160691294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160691294 — identifiers, structure, computed properties (public domain)

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