tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid

C55H80N10O8 — CID 159630442

About tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid

tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 159630442) has the molecular formula C55H80N10O8 and a molecular weight of 1009.31 g/mol. Its IUPAC name is tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 159630442
• Molecular Formula: C55H80N10O8
• Molecular Weight: 1009.31 g/mol
• Exact Mass: 1008.62
• IUPAC Name: tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid
• SMILES: C.C.CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(c4ccc(C(=O)O)nc4)CC3)CC2)nc1.COC(=O)c1ccc(N2CCN(CC3CCN(c4ccc(C(=O)OC(C)(C)C)cn4)CC3)CC2)cn1
• InChI: InChI=1S/C27H37N5O4.C26H35N5O4.2CH4/c1-27(2,3)36-25(33)21-5-8-24(29-17-21)32-11-9-20(10-12-32)19-30-13-15-31(16-14-30)22-6-7-23(28-18-22)26(34)35-4;1-26(2,3)35-25(34)20-4-7-23(28-16-20)31-10-8-19(9-11-31)18-29-12-14-30(15-13-29)21-5-6-22(24(32)33)27-17-21;;/h5-8,17-18,20H,9-16,19H2,1-4H3;4-7,16-17,19H,8-15,18H2,1-3H3,(H,32,33);2*1H4
• InChIKey: MPAZLZHXJSLCHG-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 187.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.31
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The IUPAC name of tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 159630442) is tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The canonical SMILES for tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid is C.C.CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(c4ccc(C(=O)O)nc4)CC3)CC2)nc1.COC(=O)c1ccc(N2CCN(CC3CCN(c4ccc(C(=O)OC(C)(C)C)cn4)CC3)CC2)cn1.

What is the InChIKey of tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The InChIKey is MPAZLZHXJSLCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4.C26H35N5O4.2CH4/c1-27(2,3)36-25(33)21-5-8-24(29-17-21)32-11-9-20(10-12-32)19-30-13-15-31(16-14-30)22-6-7-23(28-18-22)26(34)35-4;1-26(2,3)35-25(34)20-4-7-23(28-16-20)31-10-8-19(9-11-31)18-29-12-14-30(15-13-29)21-5-6-22(24(32)33)27-17-21;;/h5-8,17-18,20H,9-16,19H2,1-4H3;4-7,16-17,19H,8-15,18H2,1-3H3,(H,32,33);2*1H4.

What are the key properties of tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 1009.31 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[[4-(6-methoxycarbonyl-3-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate;methane;5-[4-[[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 159630442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).