14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C27H27N3O6 — CID 71754878

About 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71754878) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

• Compound Name: 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
• PubChem CID: 71754878
• Molecular Formula: C27H27N3O6
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.19
• IUPAC Name: 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
• SMILES: COc1ccc(-c2c3oc4c(O)c(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C2CCCCCC2)cc1OC
• InChI: InChI=1S/C27H27N3O6/c1-34-18-12-9-14(13-19(18)35-2)20-21-26(30(29-27(21)33)15-7-5-3-4-6-8-15)28-22-16-10-11-17(31)23(32)24(16)36-25(20)22/h9-13,15,28,32H,3-8H2,1-2H3,(H,29,33)
• InChIKey: VPGAOTQSUXAYKI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 122.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?

The IUPAC name of 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71754878) is 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

What is the SMILES notation for 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?

The canonical SMILES for 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is COc1ccc(-c2c3oc4c(O)c(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C2CCCCCC2)cc1OC.

What is the InChIKey of 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?

The InChIKey is VPGAOTQSUXAYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-34-18-12-9-14(13-19(18)35-2)20-21-26(30(29-27(21)33)15-7-5-3-4-6-8-15)28-22-16-10-11-17(31)23(32)24(16)36-25(20)22/h9-13,15,28,32H,3-8H2,1-2H3,(H,29,33).

What are the key properties of 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?

14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 489.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71754878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).