9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

C25H32N2O6 — CID 146175346

About 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (PubChem CID 146175346) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

Molecular Properties

• Compound Name: 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
• PubChem CID: 146175346
• Molecular Formula: C25H32N2O6
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.23
• IUPAC Name: 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1OC(C)C)-c1cc(=O)c(C(=O)O)cn1N1C2CCC1(C)C
• InChI: InChI=1S/C25H32N2O6/c1-15(2)33-23-12-17-16(11-22(23)32-10-6-9-31-5)19-7-8-25(3,4)27(19)26-14-18(24(29)30)21(28)13-20(17)26/h11-15,19H,6-10H2,1-5H3,(H,29,30)
• InChIKey: KQEAUDHURMBMQS-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 90.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The IUPAC name of 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (CID 146175346) is 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

What is the SMILES notation for 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The canonical SMILES for 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is COCCCOc1cc2c(cc1OC(C)C)-c1cc(=O)c(C(=O)O)cn1N1C2CCC1(C)C.

What is the InChIKey of 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The InChIKey is KQEAUDHURMBMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-15(2)33-23-12-17-16(11-22(23)32-10-6-9-31-5)19-7-8-25(3,4)27(19)26-14-18(24(29)30)21(28)13-20(17)26/h11-15,19H,6-10H2,1-5H3,(H,29,30).

What are the key properties of 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 146175346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).