3-[4-(7-carboxy-3-cyclohexyl-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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

C57H60ClN5O5 — CID 143830796

About 3-[4-(7-carboxy-3-cyclohexyl-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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 143830796) has the molecular formula C57H60ClN5O5 and a molecular weight of 930.59 g/mol. Its IUPAC name is 3-[4-(7-carboxy-3-cyclohexyl-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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: 143830796
• Molecular Formula: C57H60ClN5O5
• Molecular Weight: 930.59 g/mol
• Exact Mass: 929.43
• IUPAC Name: 3-[4-(7-carboxy-3-cyclohexyl-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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: CCN(C)Cc1cn2c3c(ccc(Cl)c13)-c1c(C3CCC(C4Cn5ccc6c(OC)ccc(c65)-c5c(C6CCCCC6)c6ccc(C(=O)O)cc6n5C4)CC3)c3ccc(C(=O)O)cc3n1CCC2
• InChI: InChI=1S/C57H60ClN5O5/c1-4-59(2)29-39-31-60-24-8-25-62-46-27-36(56(64)65)15-17-40(46)50(54(62)44-19-21-45(58)51(39)53(44)60)35-13-11-33(12-14-35)38-30-61-26-23-42-48(68-3)22-20-43(52(42)61)55-49(34-9-6-5-7-10-34)41-18-16-37(57(66)67)28-47(41)63(55)32-38/h15-23,26-28,31,33-35,38H,4-14,24-25,29-30,32H2,1-3H3,(H,64,65)(H,66,67)
• InChIKey: YDUOECSHEILZOC-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 106.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.59
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-carboxy-3-cyclohexyl-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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 143830796) is 3-[4-(7-carboxy-3-cyclohexyl-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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 CCN(C)Cc1cn2c3c(ccc(Cl)c13)-c1c(C3CCC(C4Cn5ccc6c(OC)ccc(c65)-c5c(C6CCCCC6)c6ccc(C(=O)O)cc6n5C4)CC3)c3ccc(C(=O)O)cc3n1CCC2.

What is the InChIKey of 3-[4-(7-carboxy-3-cyclohexyl-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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 YDUOECSHEILZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60ClN5O5/c1-4-59(2)29-39-31-60-24-8-25-62-46-27-36(56(64)65)15-17-40(46)50(54(62)44-19-21-45(58)51(39)53(44)60)35-13-11-33(12-14-35)38-30-61-26-23-42-48(68-3)22-20-43(52(42)61)55-49(34-9-6-5-7-10-34)41-18-16-37(57(66)67)28-47(41)63(55)32-38/h15-23,26-28,31,33-35,38H,4-14,24-25,29-30,32H2,1-3H3,(H,64,65)(H,66,67).

What are the key properties of 3-[4-(7-carboxy-3-cyclohexyl-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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 930.59 g/mol, XLogP of 13.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(7-carboxy-3-cyclohexyl-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]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 143830796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).