20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid

C42H40ClN3O3 — CID 25266360

IUPAC20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
SMILESCCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCCCN4)c1
InChIInChI=1S/C42H40ClN3O3/c1-2-49-30-15-17-31(26-10-13-29(43)14-11-26)35(25-30)37-20-18-32-36(45-37)21-19-34-40(32)44-22-6-7-23-46-38-24-28(42(47)48)12-16-33(38)39(41(34)46)27-8-4-3-5-9-27/h10-21,24-25,27,44H,2-9,22-23H2,1H3,(H,47,48)
InChIKeyHDFPBXLEUHPVON-UHFFFAOYSA-N
MW670.25 g/mol
LogP11.19
Rot. Bonds6

About 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid

20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid (PubChem CID 25266360) has the molecular formula C42H40ClN3O3 and a molecular weight of 670.25 g/mol. Its IUPAC name is 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
PubChem CID25266360
Molecular FormulaC42H40ClN3O3
Molecular Weight670.25 g/mol
Exact Mass669.28
IUPAC Name20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
SMILESCCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCCCN4)c1
InChIInChI=1S/C42H40ClN3O3/c1-2-49-30-15-17-31(26-10-13-29(43)14-11-26)35(25-30)37-20-18-32-36(45-37)21-19-34-40(32)44-22-6-7-23-46-38-24-28(42(47)48)12-16-33(38)39(41(34)46)27-8-4-3-5-9-27/h10-21,24-25,27,44H,2-9,22-23H2,1H3,(H,47,48)
InChIKeyHDFPBXLEUHPVON-UHFFFAOYSA-N
XLogP11.19
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.25
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
The IUPAC name of 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid (CID 25266360) is 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid.
What is the SMILES notation for 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
The canonical SMILES for 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid is CCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCCCN4)c1.
What is the InChIKey of 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
The InChIKey is HDFPBXLEUHPVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClN3O3/c1-2-49-30-15-17-31(26-10-13-29(43)14-11-26)35(25-30)37-20-18-32-36(45-37)21-19-34-40(32)44-22-6-7-23-46-38-24-28(42(47)48)12-16-33(38)39(41(34)46)27-8-4-3-5-9-27/h10-21,24-25,27,44H,2-9,22-23H2,1H3,(H,47,48).
What are the key properties of 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid has a molecular weight of 670.25 g/mol, XLogP of 11.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid is sourced from PubChem (CID 25266360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).