bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

C87H99ClN18O14 — CID 160706684

About bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (PubChem CID 160706684) has the molecular formula C87H99ClN18O14 and a molecular weight of 1656.31 g/mol. Its IUPAC name is bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

Molecular Properties

• Compound Name: bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
• PubChem CID: 160706684
• Molecular Formula: C87H99ClN18O14
• Molecular Weight: 1656.31 g/mol
• Exact Mass: 1654.73
• IUPAC Name: bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
• SMILES: COC(=O)c1cccc(CCl)n1.COC(=O)c1cccc(CN2CCN(Cc3cccc(C)n3)Cc3cccc(n3)CN(Cc3cccc(C(=O)OC)n3)CC2)n1.O=C(O)c1cccc(CN2CCN(Cc3ccccn3)Cc3cccc(n3)CN(Cc3cccc(C(=O)O)n3)CC2)n1.O=C=O.O=C=O.c1cc2nc(c1)CNCCCCCNC2
• InChI: InChI=1S/C34H39N7O4.C31H33N7O4.C12H19N3.C8H8ClNO2.2CO2/c1-25-8-4-9-26(35-25)21-40-18-16-39(20-29-12-6-14-31(37-29)33(42)44-2)17-19-41(23-28-11-5-10-27(22-40)36-28)24-30-13-7-15-32(38-30)34(43)45-3;39-30(40)28-11-4-9-26(34-28)19-36-14-16-37(18-23-6-1-2-13-32-23)20-24-7-3-8-25(33-24)21-38(17-15-36)22-27-10-5-12-29(35-27)31(41)42;1-2-7-13-9-11-5-4-6-12(15-11)10-14-8-3-1;1-12-8(11)7-4-2-3-6(5-9)10-7;2*2-1-3/h4-15H,16-24H2,1-3H3;1-13H,14-22H2,(H,39,40)(H,41,42);4-6,13-14H,1-3,7-10H2;2-4H,5H2,1H3
• InChIKey: RRHXUTIFRPYPRC-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 394.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.31
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

The IUPAC name of bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (CID 160706684) is bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

What is the SMILES notation for bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

The canonical SMILES for bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is COC(=O)c1cccc(CCl)n1.COC(=O)c1cccc(CN2CCN(Cc3cccc(C)n3)Cc3cccc(n3)CN(Cc3cccc(C(=O)OC)n3)CC2)n1.O=C(O)c1cccc(CN2CCN(Cc3ccccn3)Cc3cccc(n3)CN(Cc3cccc(C(=O)O)n3)CC2)n1.O=C=O.O=C=O.c1cc2nc(c1)CNCCCCCNC2.

What is the InChIKey of bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

The InChIKey is RRHXUTIFRPYPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4.C31H33N7O4.C12H19N3.C8H8ClNO2.2CO2/c1-25-8-4-9-26(35-25)21-40-18-16-39(20-29-12-6-14-31(37-29)33(42)44-2)17-19-41(23-28-11-5-10-27(22-40)36-28)24-30-13-7-15-32(38-30)34(43)45-3;39-30(40)28-11-4-9-26(34-28)19-36-14-16-37(18-23-6-1-2-13-32-23)20-24-7-3-8-25(33-24)21-38(17-15-36)22-27-10-5-12-29(35-27)31(41)42;1-2-7-13-9-11-5-4-6-12(15-11)10-14-8-3-1;1-12-8(11)7-4-2-3-6(5-9)10-7;2*2-1-3/h4-15H,16-24H2,1-3H3;1-13H,14-22H2,(H,39,40)(H,41,42);4-6,13-14H,1-3,7-10H2;2-4H,5H2,1H3;;.

What are the key properties of bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene has a molecular weight of 1656.31 g/mol, XLogP of 8.74, 18 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 160706684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).