16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C28H24N2O3 — CID 132575276

About 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 132575276) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

• Compound Name: 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• PubChem CID: 132575276
• Molecular Formula: C28H24N2O3
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.18
• IUPAC Name: 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• SMILES: CCCCCCN1C(=O)c2ccc3c4ccnc5c(OC)ccc(c6ccc(c2c36)C1=O)c54
• InChI: InChI=1S/C28H24N2O3/c1-3-4-5-6-15-30-27(31)20-9-7-16-18-11-12-22(33-2)26-25(18)19(13-14-29-26)17-8-10-21(28(30)32)24(20)23(16)17/h7-14H,3-6,15H2,1-2H3
• InChIKey: RIDZTCBOLWCIQV-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 59.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The IUPAC name of 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 132575276) is 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

What is the SMILES notation for 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The canonical SMILES for 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is CCCCCCN1C(=O)c2ccc3c4ccnc5c(OC)ccc(c6ccc(c2c36)C1=O)c54.

What is the InChIKey of 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The InChIKey is RIDZTCBOLWCIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-3-4-5-6-15-30-27(31)20-9-7-16-18-11-12-22(33-2)26-25(18)19(13-14-29-26)17-8-10-21(28(30)32)24(20)23(16)17/h7-14H,3-6,15H2,1-2H3.

What are the key properties of 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 436.51 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-hexyl-7-methoxy-5,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 132575276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).