methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

C28H31NO4 — CID 68788134

About methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (PubChem CID 68788134) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

Molecular Properties

• Compound Name: methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
• PubChem CID: 68788134
• Molecular Formula: C28H31NO4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.23
• IUPAC Name: methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
• SMILES: C=CCC1(O)COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1
• InChI: InChI=1S/C28H31NO4/c1-3-15-28(31)17-29-23-16-20(27(30)32-2)13-14-21(23)25(19-9-5-4-6-10-19)26(29)22-11-7-8-12-24(22)33-18-28/h3,7-8,11-14,16,19,31H,1,4-6,9-10,15,17-18H2,2H3
• InChIKey: VMQXFOFZMWNFBK-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (CID 68788134) is methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

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

The canonical SMILES for methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is C=CCC1(O)COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.

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

The InChIKey is VMQXFOFZMWNFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-3-15-28(31)17-29-23-16-20(27(30)32-2)13-14-21(23)25(19-9-5-4-6-10-19)26(29)22-11-7-8-12-24(22)33-18-28/h3,7-8,11-14,16,19,31H,1,4-6,9-10,15,17-18H2,2H3.

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

methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is sourced from PubChem (CID 68788134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).