3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride

C123H183ClN16O21 — CID 161316256

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride (PubChem CID 161316256) has the molecular formula C123H183ClN16O21 and a molecular weight of 2257.36 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride
• PubChem CID: 161316256
• Molecular Formula: C123H183ClN16O21
• Molecular Weight: 2257.36 g/mol
• Exact Mass: 2255.34
• IUPAC Name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride
• SMILES: CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2c1C(=O)OC.CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O.CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc2c1C(=O)O.CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCNCC3)cc2c1C(=O)OC.Cc1cc(C)c(CN)c(=O)[nH]1.Cl
• InChI: InChI=1S/C35H51N5O5.C29H43N3O6.C27H41N3O5.C24H35N3O4.C8H12N2O.ClH/c1-7-27-30(40(8-2)25-9-15-44-16-10-25)19-31-28(32(27)34(42)36-20-29-23(3)17-24(4)37-33(29)41)18-26(45-31)21-38-11-13-39(14-12-38)22-35(5,6)43;1-7-22-24(32(8-2)20-9-15-36-16-10-20)18-25-23(26(22)27(33)35-6)17-21(37-25)19-30-11-13-31(14-12-30)28(34)38-29(3,4)5;1-5-21-23(30(6-2)19-7-13-34-14-8-19)16-24-22(25(21)26(31)32)15-20(35-24)17-28-9-11-29(12-10-28)18-27(3,4)33;1-4-19-21(27(5-2)17-6-12-30-13-7-17)15-22-20(23(19)24(28)29-3)14-18(31-22)16-26-10-8-25-9-11-26;1-5-3-6(2)10-8(11)7(5)4-9;/h17-19,25,43H,7-16,20-22H2,1-6H3,(H,36,42)(H,37,41);17-18,20H,7-16,19H2,1-6H3;15-16,19,33H,5-14,17-18H2,1-4H3,(H,31,32);14-15,17,25H,4-13,16H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);1H
• InChIKey: GMFABGMRRMDAPD-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 414.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2257.36
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride?

The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride (CID 161316256) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride.

What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride?

The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride is CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2c1C(=O)OC.CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O.CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc2c1C(=O)O.CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCNCC3)cc2c1C(=O)OC.Cc1cc(C)c(CN)c(=O)[nH]1.Cl.

What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride?

The InChIKey is GMFABGMRRMDAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O5.C29H43N3O6.C27H41N3O5.C24H35N3O4.C8H12N2O.ClH/c1-7-27-30(40(8-2)25-9-15-44-16-10-25)19-31-28(32(27)34(42)36-20-29-23(3)17-24(4)37-33(29)41)18-26(45-31)21-38-11-13-39(14-12-38)22-35(5,6)43;1-7-22-24(32(8-2)20-9-15-36-16-10-20)18-25-23(26(22)27(33)35-6)17-21(37-25)19-30-11-13-31(14-12-30)28(34)38-29(3,4)5;1-5-21-23(30(6-2)19-7-13-34-14-8-19)16-24-22(25(21)26(31)32)15-20(35-24)17-28-9-11-29(12-10-28)18-27(3,4)33;1-4-19-21(27(5-2)17-6-12-30-13-7-17)15-22-20(23(19)24(28)29-3)14-18(31-22)16-26-10-8-25-9-11-26;1-5-3-6(2)10-8(11)7(5)4-9;/h17-19,25,43H,7-16,20-22H2,1-6H3,(H,36,42)(H,37,41);17-18,20H,7-16,19H2,1-6H3;15-16,19,33H,5-14,17-18H2,1-4H3,(H,31,32);14-15,17,25H,4-13,16H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);1H.

What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride?

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride has a molecular weight of 2257.36 g/mol, XLogP of 16.62, 35 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride is sourced from PubChem (CID 161316256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).