6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C22H22N2O6 — CID 3130863

IUPAC6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCCO)C(=O)N(CCCCO)C3=O
InChIInChI=1S/C22H22N2O6/c25-11-3-1-9-23-19(27)13-5-7-15-18-16(8-6-14(17(13)18)20(23)28)22(30)24(21(15)29)10-2-4-12-26/h5-8,25-26H,1-4,9-12H2
InChIKeyXZBVMYTVRGGDKI-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.58
Rot. Bonds8

About 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 3130863) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID3130863
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCCO)C(=O)N(CCCCO)C3=O
InChIInChI=1S/C22H22N2O6/c25-11-3-1-9-23-19(27)13-5-7-15-18-16(8-6-14(17(13)18)20(23)28)22(30)24(21(15)29)10-2-4-12-26/h5-8,25-26H,1-4,9-12H2
InChIKeyXZBVMYTVRGGDKI-UHFFFAOYSA-N
XLogP1.58
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 3130863) is 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCCO)C(=O)N(CCCCO)C3=O.
What is the InChIKey of 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is XZBVMYTVRGGDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c25-11-3-1-9-23-19(27)13-5-7-15-18-16(8-6-14(17(13)18)20(23)28)22(30)24(21(15)29)10-2-4-12-26/h5-8,25-26H,1-4,9-12H2.
What are the key properties of 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 410.43 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(4-hydroxybutyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 3130863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).