12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid

C66H75F2N7O4 — CID 143830789

About 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid

12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid (PubChem CID 143830789) has the molecular formula C66H75F2N7O4 and a molecular weight of 1068.37 g/mol. Its IUPAC name is 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid.

Molecular Properties

• Compound Name: 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
• PubChem CID: 143830789
• Molecular Formula: C66H75F2N7O4
• Molecular Weight: 1068.37 g/mol
• Exact Mass: 1067.58
• IUPAC Name: 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
• SMILES: CCN1CCN(Cc2cn3c4c(cccc24)-c2c(C4CCCCC4)c4ccc(C(=O)O)cc4n2CC(C2CCC(c4c5n(c6cc(C(=O)O)ccc46)CCCn4cc(CCN6CCC(F)(F)CC6)c6cccc-5c64)CC2)C3)CC1
• InChI: InChI=1S/C66H75F2N7O4/c1-2-69-31-33-71(34-32-69)37-49-40-73-39-48(41-75-57-36-46(65(78)79)20-22-53(57)58(43-9-4-3-5-10-43)63(75)55-14-7-12-51(49)61(55)73)42-15-17-44(18-16-42)59-52-21-19-45(64(76)77)35-56(52)74-27-8-26-72-38-47(23-28-70-29-24-66(67,68)25-30-70)50-11-6-13-54(60(50)72)62(59)74/h6-7,11-14,19-22,35-36,38,40,42-44,48H,2-5,8-10,15-18,23-34,37,39,41H2,1H3,(H,76,77)(H,78,79)
• InChIKey: RGTVNAGCLZPDQC-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 104.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.37
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?

The IUPAC name of 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid (CID 143830789) is 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid.

What is the SMILES notation for 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?

The canonical SMILES for 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid is CCN1CCN(Cc2cn3c4c(cccc24)-c2c(C4CCCCC4)c4ccc(C(=O)O)cc4n2CC(C2CCC(c4c5n(c6cc(C(=O)O)ccc46)CCCn4cc(CCN6CCC(F)(F)CC6)c6cccc-5c64)CC2)C3)CC1.

What is the InChIKey of 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?

The InChIKey is RGTVNAGCLZPDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H75F2N7O4/c1-2-69-31-33-71(34-32-69)37-49-40-73-39-48(41-75-57-36-46(65(78)79)20-22-53(57)58(43-9-4-3-5-10-43)63(75)55-14-7-12-51(49)61(55)73)42-15-17-44(18-16-42)59-52-21-19-45(64(76)77)35-56(52)74-27-8-26-72-38-47(23-28-70-29-24-66(67,68)25-30-70)50-11-6-13-54(60(50)72)62(59)74/h6-7,11-14,19-22,35-36,38,40,42-44,48H,2-5,8-10,15-18,23-34,37,39,41H2,1H3,(H,76,77)(H,78,79).

What are the key properties of 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?

12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid has a molecular weight of 1068.37 g/mol, XLogP of 13.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[7-carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid is sourced from PubChem (CID 143830789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).