19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C26H30N2O3 — CID 42640442

IUPAC19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C26H30N2O3/c1-27-12-13-28-23-15-18(26(29)30)8-10-22(23)24(17-6-4-3-5-7-17)25(28)21-11-9-20(31-2)14-19(21)16-27/h8-11,14-15,17H,3-7,12-13,16H2,1-2H3,(H,29,30)
InChIKeyIJCIPRKZMGOSQU-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.51
Rot. Bonds3

About 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 42640442) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID42640442
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C26H30N2O3/c1-27-12-13-28-23-15-18(26(29)30)8-10-22(23)24(17-6-4-3-5-7-17)25(28)21-11-9-20(31-2)14-19(21)16-27/h8-11,14-15,17H,3-7,12-13,16H2,1-2H3,(H,29,30)
InChIKeyIJCIPRKZMGOSQU-UHFFFAOYSA-N
XLogP5.51
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 42640442) is 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is COc1ccc2c(c1)CN(C)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is IJCIPRKZMGOSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-27-12-13-28-23-15-18(26(29)30)8-10-22(23)24(17-6-4-3-5-7-17)25(28)21-11-9-20(31-2)14-19(21)16-27/h8-11,14-15,17H,3-7,12-13,16H2,1-2H3,(H,29,30).
What are the key properties of 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 418.54 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 42640442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).