19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C27H32N2O4 — CID 50994448

About 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 50994448) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 50994448
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: COCCNC1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
• InChI: InChI=1S/C27H32N2O4/c1-32-14-13-28-20-16-29-23-15-19(27(30)31)11-12-21(23)25(18-7-3-2-4-8-18)26(29)22-9-5-6-10-24(22)33-17-20/h5-6,9-12,15,18,20,28H,2-4,7-8,13-14,16-17H2,1H3,(H,30,31)
• InChIKey: GAROGPGIPWJBPB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 72.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

The IUPAC name of 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 50994448) is 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

What is the SMILES notation for 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

The canonical SMILES for 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is COCCNC1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.

What is the InChIKey of 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

The InChIKey is GAROGPGIPWJBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-32-14-13-28-20-16-29-23-15-19(27(30)31)11-12-21(23)25(18-7-3-2-4-8-18)26(29)22-9-5-6-10-24(22)33-17-20/h5-6,9-12,15,18,20,28H,2-4,7-8,13-14,16-17H2,1H3,(H,30,31).

What are the key properties of 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 448.56 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 50994448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).