13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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

C62H71N7O5 — CID 143830795

About 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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

13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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 143830795) has the molecular formula C62H71N7O5 and a molecular weight of 994.29 g/mol. Its IUPAC name is 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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: 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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: 143830795
• Molecular Formula: C62H71N7O5
• Molecular Weight: 994.29 g/mol
• Exact Mass: 993.55
• IUPAC Name: 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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: COc1ccc2c3c1c(CNC(C)C)cn3CCCn1c-2c(C2CCC(C3CCn4c(c(C5CCCCC5)c5ccc(C(=O)O)cc54)-c4nccc5c(CN6CCCCC6)cn3c45)CC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C62H71N7O5/c1-37(2)64-33-43-35-66-28-10-29-67-50-31-41(61(70)71)17-19-46(50)53(58(67)48-21-22-52(74-3)55(43)57(48)66)40-15-13-38(14-16-40)49-24-30-68-51-32-42(62(72)73)18-20-47(51)54(39-11-6-4-7-12-39)60(68)56-59-45(23-25-63-56)44(36-69(49)59)34-65-26-8-5-9-27-65/h17-23,25,31-32,35-40,49,64H,4-16,24,26-30,33-34H2,1-3H3,(H,70,71)(H,72,73)
• InChIKey: OQSQYNVDBJSSGW-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 131.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.29
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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 143830795) is 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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 COc1ccc2c3c1c(CNC(C)C)cn3CCCn1c-2c(C2CCC(C3CCn4c(c(C5CCCCC5)c5ccc(C(=O)O)cc54)-c4nccc5c(CN6CCCCC6)cn3c45)CC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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 OQSQYNVDBJSSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71N7O5/c1-37(2)64-33-43-35-66-28-10-29-67-50-31-41(61(70)71)17-19-46(50)53(58(67)48-21-22-52(74-3)55(43)57(48)66)40-15-13-38(14-16-40)49-24-30-68-51-32-42(62(72)73)18-20-47(51)54(39-11-6-4-7-12-39)60(68)56-59-45(23-25-63-56)44(36-69(49)59)34-65-26-8-5-9-27-65/h17-23,25,31-32,35-40,49,64H,4-16,24,26-30,33-34H2,1-3H3,(H,70,71)(H,72,73).

What are the key properties of 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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?

13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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 994.29 g/mol, XLogP of 13.49, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[7-carboxy-18-methoxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-(piperidin-1-ylmethyl)-10,14,20-triazapentacyclo[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 143830795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).