17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid

C21H23N3O2 — CID 58765233

IUPAC17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1ccnc1-3
InChIInChI=1S/C21H23N3O2/c25-21(26)15-7-8-16-17(13-15)24-11-4-10-23-12-9-22-20(23)19(24)18(16)14-5-2-1-3-6-14/h7-9,12-14H,1-6,10-11H2,(H,25,26)
InChIKeyNWDVQFHZPYZHRB-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.65
Rot. Bonds2

About 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid

17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid (PubChem CID 58765233) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid.

Molecular Properties

Compound Name17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid
PubChem CID58765233
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1ccnc1-3
InChIInChI=1S/C21H23N3O2/c25-21(26)15-7-8-16-17(13-15)24-11-4-10-23-12-9-22-20(23)19(24)18(16)14-5-2-1-3-6-14/h7-9,12-14H,1-6,10-11H2,(H,25,26)
InChIKeyNWDVQFHZPYZHRB-UHFFFAOYSA-N
XLogP4.65
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid with MolForge

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Related Compounds

methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate
CID 58765189
3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid
CID 58677134
3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
CID 59664843
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate
CID 143830874
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
4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89299626
6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 68613525
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 59664938
3-cyclohexyl-2-(5-methylquinolin-6-yl)-1-propylindole-6-carboxylic acid
CID 143615872
3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium
CID 59142823

Frequently Asked Questions

What is the IUPAC name of 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid?
The IUPAC name of 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid (CID 58765233) is 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid.
What is the SMILES notation for 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid?
The canonical SMILES for 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1ccnc1-3.
What is the InChIKey of 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid?
The InChIKey is NWDVQFHZPYZHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-21(26)15-7-8-16-17(13-15)24-11-4-10-23-12-9-22-20(23)19(24)18(16)14-5-2-1-3-6-14/h7-9,12-14H,1-6,10-11H2,(H,25,26).
What are the key properties of 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid?
17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid is sourced from PubChem (CID 58765233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).