13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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

C52H48Cl2N4O4 — CID 143830783

About 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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

13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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 143830783) has the molecular formula C52H48Cl2N4O4 and a molecular weight of 863.89 g/mol. Its IUPAC name is 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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: 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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: 143830783
• Molecular Formula: C52H48Cl2N4O4
• Molecular Weight: 863.89 g/mol
• Exact Mass: 862.31
• IUPAC Name: 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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: O=C(O)c1ccc2c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5ccc(Cl)c6ccn4c56)CC3)c3n(c2c1)CCCn1cc(Cl)c2cccc-3c21
• InChI: InChI=1S/C52H48Cl2N4O4/c53-40-19-18-39-48-35(40)20-24-57(48)42(21-25-58-44-27-33(52(61)62)15-17-37(44)45(50(39)58)30-6-2-1-3-7-30)29-10-12-31(13-11-29)46-36-16-14-32(51(59)60)26-43(36)56-23-5-22-55-28-41(54)34-8-4-9-38(47(34)55)49(46)56/h4,8-9,14-20,24,26-31,42H,1-3,5-7,10-13,21-23,25H2,(H,59,60)(H,61,62)
• InChIKey: ZOZCGLPLFSZQLU-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.89
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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 143830783) is 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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 O=C(O)c1ccc2c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5ccc(Cl)c6ccn4c56)CC3)c3n(c2c1)CCCn1cc(Cl)c2cccc-3c21.

What is the InChIKey of 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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 ZOZCGLPLFSZQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48Cl2N4O4/c53-40-19-18-39-48-35(40)20-24-57(48)42(21-25-58-44-27-33(52(61)62)15-17-37(44)45(50(39)58)30-6-2-1-3-7-30)29-10-12-31(13-11-29)46-36-16-14-32(51(59)60)26-43(36)56-23-5-22-55-28-41(54)34-8-4-9-38(47(34)55)49(46)56/h4,8-9,14-20,24,26-31,42H,1-3,5-7,10-13,21-23,25H2,(H,59,60)(H,61,62).

What are the key properties of 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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?

13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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 863.89 g/mol, XLogP of 13.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(7-carboxy-16-chloro-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]-18-chloro-3-cyclohexyl-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 143830783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).