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

C26H34N2O7 — CID 135296712

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

9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (PubChem CID 135296712) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is 9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

Molecular Properties

• Compound Name: 9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
• PubChem CID: 135296712
• Molecular Formula: C26H34N2O7
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.24
• IUPAC Name: 9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1OCCCOC)C1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2
• InChI: InChI=1S/C26H34N2O7/c1-26(2)8-7-20-17-13-23(34-11-5-9-32-3)24(35-12-6-10-33-4)14-18(17)21-15-22(29)19(25(30)31)16-27(21)28(20)26/h13-16,20H,5-12H2,1-4H3,(H,30,31)
• InChIKey: ZNZBWYMEGRQWQV-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 99.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (CID 135296712) is 9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-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 9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The canonical SMILES for 9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is COCCCOc1cc2c(cc1OCCCOC)C1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2.

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

The InChIKey is ZNZBWYMEGRQWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-26(2)8-7-20-17-13-23(34-11-5-9-32-3)24(35-12-6-10-33-4)14-18(17)21-15-22(29)19(25(30)31)16-27(21)28(20)26/h13-16,20H,5-12H2,1-4H3,(H,30,31).

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

9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-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 486.57 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-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 135296712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).