2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C22H20Br2N2O6 — CID 3109734

IUPAC2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCOCCCN1C(=O)c2cc(Br)c3c4c(cc(Br)c(c24)C1=O)C(=O)N(CCCOC)C3=O
InChIInChI=1S/C22H20Br2N2O6/c1-31-7-3-5-25-19(27)11-9-14(24)18-16-12(10-13(23)17(15(11)16)21(25)29)20(28)26(22(18)30)6-4-8-32-2/h9-10H,3-8H2,1-2H3
InChIKeyRLOUYKOZFPGFMR-UHFFFAOYSA-N
MW568.22 g/mol
LogP3.63
Rot. Bonds8

About 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 3109734) has the molecular formula C22H20Br2N2O6 and a molecular weight of 568.22 g/mol. Its IUPAC name is 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID3109734
Molecular FormulaC22H20Br2N2O6
Molecular Weight568.22 g/mol
Exact Mass565.97
IUPAC Name2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCOCCCN1C(=O)c2cc(Br)c3c4c(cc(Br)c(c24)C1=O)C(=O)N(CCCOC)C3=O
InChIInChI=1S/C22H20Br2N2O6/c1-31-7-3-5-25-19(27)11-9-14(24)18-16-12(10-13(23)17(15(11)16)21(25)29)20(28)26(22(18)30)6-4-8-32-2/h9-10H,3-8H2,1-2H3
InChIKeyRLOUYKOZFPGFMR-UHFFFAOYSA-N
XLogP3.63
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.22
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 3109734) is 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is COCCCN1C(=O)c2cc(Br)c3c4c(cc(Br)c(c24)C1=O)C(=O)N(CCCOC)C3=O.
What is the InChIKey of 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The InChIKey is RLOUYKOZFPGFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N2O6/c1-31-7-3-5-25-19(27)11-9-14(24)18-16-12(10-13(23)17(15(11)16)21(25)29)20(28)26(22(18)30)6-4-8-32-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 568.22 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 3109734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).