3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid

C42H43F3N4O4 — CID 59664876

IUPAC3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
SMILESCCN1CCN(C(=O)CN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccc4cc(-c5cccc(OC(F)(F)F)c5)ccc4c32)CC1
InChIInChI=1S/C42H43F3N4O4/c1-2-46-17-19-47(20-18-46)37(50)26-48-21-22-49-36-25-31(41(51)52)13-15-34(36)38(27-7-4-3-5-8-27)40(49)35-16-12-30-23-29(11-14-33(30)39(35)48)28-9-6-10-32(24-28)53-42(43,44)45/h6,9-16,23-25,27H,2-5,7-8,17-22,26H2,1H3,(H,51,52)
InChIKeySHBQVQSNLGVQPN-UHFFFAOYSA-N
MW724.82 g/mol
LogP8.76
Rot. Bonds7

About 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid

3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid (PubChem CID 59664876) has the molecular formula C42H43F3N4O4 and a molecular weight of 724.82 g/mol. Its IUPAC name is 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
PubChem CID59664876
Molecular FormulaC42H43F3N4O4
Molecular Weight724.82 g/mol
Exact Mass724.32
IUPAC Name3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
SMILESCCN1CCN(C(=O)CN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccc4cc(-c5cccc(OC(F)(F)F)c5)ccc4c32)CC1
InChIInChI=1S/C42H43F3N4O4/c1-2-46-17-19-47(20-18-46)37(50)26-48-21-22-49-36-25-31(41(51)52)13-15-34(36)38(27-7-4-3-5-8-27)40(49)35-16-12-30-23-29(11-14-33(30)39(35)48)28-9-6-10-32(24-28)53-42(43,44)45/h6,9-16,23-25,27H,2-5,7-8,17-22,26H2,1H3,(H,51,52)
InChIKeySHBQVQSNLGVQPN-UHFFFAOYSA-N
XLogP8.76
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.82
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid (CID 59664876) is 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid is CCN1CCN(C(=O)CN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccc4cc(-c5cccc(OC(F)(F)F)c5)ccc4c32)CC1.
What is the InChIKey of 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The InChIKey is SHBQVQSNLGVQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F3N4O4/c1-2-46-17-19-47(20-18-46)37(50)26-48-21-22-49-36-25-31(41(51)52)13-15-34(36)38(27-7-4-3-5-8-27)40(49)35-16-12-30-23-29(11-14-33(30)39(35)48)28-9-6-10-32(24-28)53-42(43,44)45/h6,9-16,23-25,27H,2-5,7-8,17-22,26H2,1H3,(H,51,52).
What are the key properties of 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid has a molecular weight of 724.82 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid is sourced from PubChem (CID 59664876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).