16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

C26H19NO3 — CID 121309578

About 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (PubChem CID 121309578) has the molecular formula C26H19NO3 and a molecular weight of 393.44 g/mol. Its IUPAC name is 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.

Molecular Properties

• Compound Name: 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
• PubChem CID: 121309578
• Molecular Formula: C26H19NO3
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.14
• IUPAC Name: 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
• SMILES: O=C1c2ccc3c4cccc5cccc(c6ccc(c2c36)C(=O)N1CCCCO)c54
• InChI: InChI=1S/C26H19NO3/c28-14-2-1-13-27-25(29)20-11-9-18-16-7-3-5-15-6-4-8-17(22(15)16)19-10-12-21(26(27)30)24(20)23(18)19/h3-12,28H,1-2,13-14H2
• InChIKey: RKOKEONZJKZVHN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

The IUPAC name of 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (CID 121309578) is 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.

What is the SMILES notation for 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

The canonical SMILES for 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is O=C1c2ccc3c4cccc5cccc(c6ccc(c2c36)C(=O)N1CCCCO)c54.

What is the InChIKey of 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

The InChIKey is RKOKEONZJKZVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3/c28-14-2-1-13-27-25(29)20-11-9-18-16-7-3-5-15-6-4-8-17(22(15)16)19-10-12-21(26(27)30)24(20)23(18)19/h3-12,28H,1-2,13-14H2.

What are the key properties of 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione has a molecular weight of 393.44 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is sourced from PubChem (CID 121309578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).