3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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

C40H44N6O3 — CID 25267771

IUPAC3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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)-c3ccc4nc(-c5cc(C)ccn5)ccc4c32)CC1
InChIInChI=1S/C40H44N6O3/c1-3-43-17-19-44(20-18-43)36(47)25-45-21-22-46-35-24-28(40(48)49)9-10-30(35)37(27-7-5-4-6-8-27)39(46)31-12-13-32-29(38(31)45)11-14-33(42-32)34-23-26(2)15-16-41-34/h9-16,23-24,27H,3-8,17-22,25H2,1-2H3,(H,48,49)
InChIKeyWKWATCFYRZYWOR-UHFFFAOYSA-N
MW656.83 g/mol
LogP6.96
Rot. Bonds6

About 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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 25267771) has the molecular formula C40H44N6O3 and a molecular weight of 656.83 g/mol. Its IUPAC name is 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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 CID25267771
Molecular FormulaC40H44N6O3
Molecular Weight656.83 g/mol
Exact Mass656.35
IUPAC Name3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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)-c3ccc4nc(-c5cc(C)ccn5)ccc4c32)CC1
InChIInChI=1S/C40H44N6O3/c1-3-43-17-19-44(20-18-43)36(47)25-45-21-22-46-35-24-28(40(48)49)9-10-30(35)37(27-7-5-4-6-8-27)39(46)31-12-13-32-29(38(31)45)11-14-33(42-32)34-23-26(2)15-16-41-34/h9-16,23-24,27H,3-8,17-22,25H2,1-2H3,(H,48,49)
InChIKeyWKWATCFYRZYWOR-UHFFFAOYSA-N
XLogP6.96
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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

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Related Compounds

3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[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 25268480
3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[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 25266358
3-cyclohexyl-18-(3-methyl-2-pyridinyl)-13-oxa-10,19-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 59664957
13-cyclohexyl-3-methyl-5-[2-(4-methyl-5-oxo-1,4-diazepan-1-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805732
3-cyclohexyl-2-(5-methylquinolin-6-yl)-1-propylindole-6-carboxylic acid
CID 143615872
1-[13-cyclohexyl-5-[2-(1-ethylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-10-yl]ethanone
CID 143093716
3-cyclohexyl-18-(2,5-dimethylthiophen-3-yl)-13-oxa-10,19-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 59664920
13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride
CID 159584879
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
3-cyclohexyl-20-(2-fluorophenyl)-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 25269188
5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805557
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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 25267771) is 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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)-c3ccc4nc(-c5cc(C)ccn5)ccc4c32)CC1.
What is the InChIKey of 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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 WKWATCFYRZYWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O3/c1-3-43-17-19-44(20-18-43)36(47)25-45-21-22-46-35-24-28(40(48)49)9-10-30(35)37(27-7-5-4-6-8-27)39(46)31-12-13-32-29(38(31)45)11-14-33(42-32)34-23-26(2)15-16-41-34/h9-16,23-24,27H,3-8,17-22,25H2,1-2H3,(H,48,49).
What are the key properties of 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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 656.83 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[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 25267771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).