tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid

C60H86N12O9 — CID 165108440

About tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid

tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid (PubChem CID 165108440) has the molecular formula C60H86N12O9 and a molecular weight of 1119.42 g/mol. Its IUPAC name is tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid
• PubChem CID: 165108440
• Molecular Formula: C60H86N12O9
• Molecular Weight: 1119.42 g/mol
• Exact Mass: 1118.66
• IUPAC Name: tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid
• SMILES: CC1CCC(c2ccc(N3CCN(C)CC3)nc2)NC1.Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(N3CCN(C)CC3)nc2)cnc1CC(=O)OC(C)(C)C.Cc1cc(NC(=O)C(=O)O)cnc1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H42N6O4.C16H26N4.C14H18N2O5/c1-20-7-9-25(22-8-10-26(32-17-22)35-13-11-34(6)12-14-35)36(19-20)29(39)28(38)33-23-15-21(2)24(31-18-23)16-27(37)40-30(3,4)5;1-13-3-5-15(17-11-13)14-4-6-16(18-12-14)20-9-7-19(2)8-10-20;1-8-5-9(16-12(18)13(19)20)7-15-10(8)6-11(17)21-14(2,3)4/h8,10,15,17-18,20,25H,7,9,11-14,16,19H2,1-6H3,(H,33,38);4,6,12-13,15,17H,3,5,7-11H2,1-2H3;5,7H,6H2,1-4H3,(H,16,18)(H,19,20)
• InChIKey: ZNTBNVINOFJJPT-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 244.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.42
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid?

The IUPAC name of tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid (CID 165108440) is tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid.

What is the SMILES notation for tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid?

The canonical SMILES for tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid is CC1CCC(c2ccc(N3CCN(C)CC3)nc2)NC1.Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(N3CCN(C)CC3)nc2)cnc1CC(=O)OC(C)(C)C.Cc1cc(NC(=O)C(=O)O)cnc1CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid?

The InChIKey is ZNTBNVINOFJJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4.C16H26N4.C14H18N2O5/c1-20-7-9-25(22-8-10-26(32-17-22)35-13-11-34(6)12-14-35)36(19-20)29(39)28(38)33-23-15-21(2)24(31-18-23)16-27(37)40-30(3,4)5;1-13-3-5-15(17-11-13)14-4-6-16(18-12-14)20-9-7-19(2)8-10-20;1-8-5-9(16-12(18)13(19)20)7-15-10(8)6-11(17)21-14(2,3)4/h8,10,15,17-18,20,25H,7,9,11-14,16,19H2,1-6H3,(H,33,38);4,6,12-13,15,17H,3,5,7-11H2,1-2H3;5,7H,6H2,1-4H3,(H,16,18)(H,19,20).

What are the key properties of tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid?

tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid has a molecular weight of 1119.42 g/mol, XLogP of 6.55, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate;1-methyl-4-[5-(5-methylpiperidin-2-yl)-2-pyridinyl]piperazine;2-[[5-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 165108440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).