ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid

C86H104BrN21O16 — CID 159588370

About ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid

ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid (PubChem CID 159588370) has the molecular formula C86H104BrN21O16 and a molecular weight of 1767.81 g/mol. Its IUPAC name is ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 159588370
• Molecular Formula: C86H104BrN21O16
• Molecular Weight: 1767.81 g/mol
• Exact Mass: 1765.72
• IUPAC Name: ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid
• SMILES: C1CNCCNCCNCCN1.CCOC(=O)c1cncc(Br)c1.CCOC(=O)c1cncc(N2CCN(c3cncc(C(C)=O)c3)CCN(c3cncc(C(C)=O)c3)CCN(c3cncc(C(=O)OCC)c3)CC2)c1.O=C(O)c1cncc(N2CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CC2)c1
• InChI: InChI=1S/C38H44N8O6.C32H32N8O8.C8H8BrNO2.C8H20N4/c1-5-51-37(49)31-17-35(25-41-21-31)45-11-9-43(33-15-29(27(3)47)19-39-23-33)7-8-44(34-16-30(28(4)48)20-40-24-34)10-12-46(14-13-45)36-18-32(22-42-26-36)38(50)52-6-2;41-29(42)21-9-25(17-33-13-21)37-1-2-38(26-10-22(30(43)44)14-34-18-26)5-6-40(28-12-24(32(47)48)16-36-20-28)8-7-39(4-3-37)27-11-23(31(45)46)15-35-19-27;1-2-12-8(11)6-3-7(9)5-10-4-6;1-2-10-5-6-12-8-7-11-4-3-9-1/h15-26H,5-14H2,1-4H3;9-20H,1-8H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48);3-5H,2H2,1H3;9-12H,1-8H2
• InChIKey: MJXPHZJLVIAVSI-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 452.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1767.81
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid (CID 159588370) is ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid is C1CNCCNCCNCCN1.CCOC(=O)c1cncc(Br)c1.CCOC(=O)c1cncc(N2CCN(c3cncc(C(C)=O)c3)CCN(c3cncc(C(C)=O)c3)CCN(c3cncc(C(=O)OCC)c3)CC2)c1.O=C(O)c1cncc(N2CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CC2)c1.

What is the InChIKey of ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?

The InChIKey is MJXPHZJLVIAVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N8O6.C32H32N8O8.C8H8BrNO2.C8H20N4/c1-5-51-37(49)31-17-35(25-41-21-31)45-11-9-43(33-15-29(27(3)47)19-39-23-33)7-8-44(34-16-30(28(4)48)20-40-24-34)10-12-46(14-13-45)36-18-32(22-42-26-36)38(50)52-6-2;41-29(42)21-9-25(17-33-13-21)37-1-2-38(26-10-22(30(43)44)14-34-18-26)5-6-40(28-12-24(32(47)48)16-36-20-28)8-7-39(4-3-37)27-11-23(31(45)46)15-35-19-27;1-2-12-8(11)6-3-7(9)5-10-4-6;1-2-10-5-6-12-8-7-11-4-3-9-1/h15-26H,5-14H2,1-4H3;9-20H,1-8H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48);3-5H,2H2,1H3;9-12H,1-8H2.

What are the key properties of ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?

ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1767.81 g/mol, XLogP of 7.14, 20 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159588370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).