3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid

C66H77N7O6 — CID 143830824

About 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid

3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid (PubChem CID 143830824) has the molecular formula C66H77N7O6 and a molecular weight of 1064.38 g/mol. Its IUPAC name is 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
• PubChem CID: 143830824
• Molecular Formula: C66H77N7O6
• Molecular Weight: 1064.38 g/mol
• Exact Mass: 1063.59
• IUPAC Name: 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
• SMILES: COc1ccc2c3c1c(CN1CCN(C)CC1)cn3CCCn1c-2c(C2CCC(C(O)C3Cn4cc(CN5CCCCC5)c5cccc(c54)-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4C3)CC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C66H77N7O6/c1-67-29-31-69(32-30-67)36-47-38-70-27-10-28-72-54-33-44(65(75)76)19-21-50(54)58(62(72)53-23-24-56(79-2)59(47)61(53)70)42-15-17-43(18-16-42)64(74)48-39-71-37-46(35-68-25-7-4-8-26-68)49-13-9-14-52(60(49)71)63-57(41-11-5-3-6-12-41)51-22-20-45(66(77)78)34-55(51)73(63)40-48/h9,13-14,19-24,33-34,37-38,41-43,48,64,74H,3-8,10-12,15-18,25-32,35-36,39-40H2,1-2H3,(H,75,76)(H,77,78)
• InChIKey: ADCZJUMGIGSCAE-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 133.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.38
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid?

The IUPAC name of 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid (CID 143830824) is 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid.

What is the SMILES notation for 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid?

The canonical SMILES for 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid is COc1ccc2c3c1c(CN1CCN(C)CC1)cn3CCCn1c-2c(C2CCC(C(O)C3Cn4cc(CN5CCCCC5)c5cccc(c54)-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4C3)CC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid?

The InChIKey is ADCZJUMGIGSCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77N7O6/c1-67-29-31-69(32-30-67)36-47-38-70-27-10-28-72-54-33-44(65(75)76)19-21-50(54)58(62(72)53-23-24-56(79-2)59(47)61(53)70)42-15-17-43(18-16-42)64(74)48-39-71-37-46(35-68-25-7-4-8-26-68)49-13-9-14-52(60(49)71)63-57(41-11-5-3-6-12-41)51-22-20-45(66(77)78)34-55(51)73(63)40-48/h9,13-14,19-24,33-34,37-38,41-43,48,64,74H,3-8,10-12,15-18,25-32,35-36,39-40H2,1-2H3,(H,75,76)(H,77,78).

What are the key properties of 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid?

3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid has a molecular weight of 1064.38 g/mol, XLogP of 12.39, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[7-carboxy-3-cyclohexyl-16-(piperidin-1-ylmethyl)-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-12-yl]-hydroxymethyl]cyclohexyl]-18-methoxy-16-[(4-methylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid is sourced from PubChem (CID 143830824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).