21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid

C25H23N3O2 — CID 24872390

IUPAC21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1nccn1-c1ccccc1-3
InChIInChI=1S/C25H23N3O2/c29-25(30)17-10-11-18-21(14-17)28-15-22-26-12-13-27(22)20-9-5-4-8-19(20)24(28)23(18)16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7,15H2,(H,29,30)
InChIKeyQNTWSYBIZZAZJW-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.60
Rot. Bonds2

About 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid

21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid (PubChem CID 24872390) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid.

Molecular Properties

Compound Name21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid
PubChem CID24872390
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1nccn1-c1ccccc1-3
InChIInChI=1S/C25H23N3O2/c29-25(30)17-10-11-18-21(14-17)28-15-22-26-12-13-27(22)20-9-5-4-8-19(20)24(28)23(18)16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7,15H2,(H,29,30)
InChIKeyQNTWSYBIZZAZJW-UHFFFAOYSA-N
XLogP5.60
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid?
The IUPAC name of 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid (CID 24872390) is 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid.
What is the SMILES notation for 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid?
The canonical SMILES for 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1nccn1-c1ccccc1-3.
What is the InChIKey of 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid?
The InChIKey is QNTWSYBIZZAZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c29-25(30)17-10-11-18-21(14-17)28-15-22-26-12-13-27(22)20-9-5-4-8-19(20)24(28)23(18)16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7,15H2,(H,29,30).
What are the key properties of 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid?
21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-cyclohexyl-8,11,14-triazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,9,11,15(20),16,18-nonaene-17-carboxylic acid is sourced from PubChem (CID 24872390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).