ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid

C94H120BrN21O18 — CID 158254383

About ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid

ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid (PubChem CID 158254383) has the molecular formula C94H120BrN21O18 and a molecular weight of 1912.03 g/mol. Its IUPAC name is ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 158254383
• Molecular Formula: C94H120BrN21O18
• Molecular Weight: 1912.03 g/mol
• Exact Mass: 1909.83
• IUPAC Name: ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid
• SMILES: C1CNCCNCCCNCCNC1.CCOC(=O)c1cncc(Br)c1.CCOC(=O)c1cncc(N2CCCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CCCN(c3cncc(C(=O)OCC)c3)CC2)c1.O=C(O)c1cncc(N2CCCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCCN(c3cncc(C(=O)O)c3)CC2)c1
• InChI: InChI=1S/C42H52N8O8.C34H36N8O8.C10H24N4.C8H8BrNO2/c1-5-55-39(51)31-19-35(27-43-23-31)47-11-9-12-49(37-21-33(25-45-29-37)41(53)57-7-3)17-18-50(38-22-34(26-46-30-38)42(54)58-8-4)14-10-13-48(16-15-47)36-20-32(24-44-28-36)40(52)56-6-2;43-31(44)23-11-27(19-35-15-23)39-3-1-4-40(28-12-24(32(45)46)16-36-20-28)8-10-42(30-14-26(34(49)50)18-38-22-30)6-2-5-41(9-7-39)29-13-25(33(47)48)17-37-21-29;1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;1-2-12-8(11)6-3-7(9)5-10-4-6/h19-30H,5-18H2,1-4H3;11-22H,1-10H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50);11-14H,1-10H2;3-5H,2H2,1H3
• InChIKey: GHCFIZOBUDDZIB-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 470.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1912.03
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid (CID 158254383) is ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid is C1CNCCNCCCNCCNC1.CCOC(=O)c1cncc(Br)c1.CCOC(=O)c1cncc(N2CCCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CCCN(c3cncc(C(=O)OCC)c3)CC2)c1.O=C(O)c1cncc(N2CCCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCCN(c3cncc(C(=O)O)c3)CC2)c1.

What is the InChIKey of ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid?

The InChIKey is GHCFIZOBUDDZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N8O8.C34H36N8O8.C10H24N4.C8H8BrNO2/c1-5-55-39(51)31-19-35(27-43-23-31)47-11-9-12-49(37-21-33(25-45-29-37)41(53)57-7-3)17-18-50(38-22-34(26-46-30-38)42(54)58-8-4)14-10-13-48(16-15-47)36-20-32(24-44-28-36)40(52)56-6-2;43-31(44)23-11-27(19-35-15-23)39-3-1-4-40(28-12-24(32(45)46)16-36-20-28)8-10-42(30-14-26(34(49)50)18-38-22-30)6-2-5-41(9-7-39)29-13-25(33(47)48)17-37-21-29;1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;1-2-12-8(11)6-3-7(9)5-10-4-6/h19-30H,5-18H2,1-4H3;11-22H,1-10H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50);11-14H,1-10H2;3-5H,2H2,1H3.

What are the key properties of ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid?

ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1912.03 g/mol, XLogP of 9.43, 22 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158254383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).