10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C26H30N2O2 — CID 123846768

About 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 123846768) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

• Compound Name: 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
• PubChem CID: 123846768
• Molecular Formula: C26H30N2O2
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.23
• IUPAC Name: 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
• SMILES: CCC(C)CC(C)(CC)Nc1ccc2c3c(cc(=O)n2C)-c2ccccc2C(=O)c13
• InChI: InChI=1S/C26H30N2O2/c1-6-16(3)15-26(4,7-2)27-20-12-13-21-23-19(14-22(29)28(21)5)17-10-8-9-11-18(17)25(30)24(20)23/h8-14,16,27H,6-7,15H2,1-5H3
• InChIKey: SNZUEAQGWDFKSC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

The IUPAC name of 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 123846768) is 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

What is the SMILES notation for 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

The canonical SMILES for 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is CCC(C)CC(C)(CC)Nc1ccc2c3c(cc(=O)n2C)-c2ccccc2C(=O)c13.

What is the InChIKey of 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

The InChIKey is SNZUEAQGWDFKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-6-16(3)15-26(4,7-2)27-20-12-13-21-23-19(14-22(29)28(21)5)17-10-8-9-11-18(17)25(30)24(20)23/h8-14,16,27H,6-7,15H2,1-5H3.

What are the key properties of 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 402.54 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3,5-dimethylheptan-3-ylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 123846768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).