20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid

C25H28N2O2 — CID 11596221

IUPAC20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCNc1ccccc1-3
InChIInChI=1S/C25H28N2O2/c28-25(29)18-12-13-20-22(16-18)27-15-7-6-14-26-21-11-5-4-10-19(21)24(27)23(20)17-8-2-1-3-9-17/h4-5,10-13,16-17,26H,1-3,6-9,14-15H2,(H,28,29)
InChIKeyXEJDPYYDCPPSII-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.26
Rot. Bonds2

About 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid

20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid (PubChem CID 11596221) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid.

Molecular Properties

Compound Name20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
PubChem CID11596221
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCNc1ccccc1-3
InChIInChI=1S/C25H28N2O2/c28-25(29)18-12-13-20-22(16-18)27-15-7-6-14-26-21-11-5-4-10-19(21)24(27)23(20)17-8-2-1-3-9-17/h4-5,10-13,16-17,26H,1-3,6-9,14-15H2,(H,28,29)
InChIKeyXEJDPYYDCPPSII-UHFFFAOYSA-N
XLogP6.26
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid?
The IUPAC name of 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid (CID 11596221) is 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid.
What is the SMILES notation for 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid?
The canonical SMILES for 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCNc1ccccc1-3.
What is the InChIKey of 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid?
The InChIKey is XEJDPYYDCPPSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c28-25(29)18-12-13-20-22(16-18)27-15-7-6-14-26-21-11-5-4-10-19(21)24(27)23(20)17-8-2-1-3-9-17/h4-5,10-13,16-17,26H,1-3,6-9,14-15H2,(H,28,29).
What are the key properties of 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid?
20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 6.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid is sourced from PubChem (CID 11596221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).