10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol

C23H28Br2N4O2 — CID 136881961

IUPAC10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol
SMILESCN1CCN(C)Cc2cc(Br)cc(c2O)/C=N/CCC/N=C/c2cc(Br)cc(c2O)C1
InChIInChI=1S/C23H28Br2N4O2/c1-28-6-7-29(2)15-19-11-21(25)9-17(23(19)31)13-27-5-3-4-26-12-16-8-20(24)10-18(14-28)22(16)30/h8-13,30-31H,3-7,14-15H2,1-2H3/b26-12+,27-13+
InChIKeyMYLPJQYKDWRBBB-JCAXBWHZSA-N
MW552.31 g/mol
LogP4.43
Rot. Bonds

About 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol

10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol (PubChem CID 136881961) has the molecular formula C23H28Br2N4O2 and a molecular weight of 552.31 g/mol. Its IUPAC name is 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol.

Molecular Properties

Compound Name10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol
PubChem CID136881961
Molecular FormulaC23H28Br2N4O2
Molecular Weight552.31 g/mol
Exact Mass550.06
IUPAC Name10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol
SMILESCN1CCN(C)Cc2cc(Br)cc(c2O)/C=N/CCC/N=C/c2cc(Br)cc(c2O)C1
InChIInChI=1S/C23H28Br2N4O2/c1-28-6-7-29(2)15-19-11-21(25)9-17(23(19)31)13-27-5-3-4-26-12-16-8-20(24)10-18(14-28)22(16)30/h8-13,30-31H,3-7,14-15H2,1-2H3/b26-12+,27-13+
InChIKeyMYLPJQYKDWRBBB-JCAXBWHZSA-N
XLogP4.43
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.31
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol?
The IUPAC name of 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol (CID 136881961) is 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol.
What is the SMILES notation for 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol?
The canonical SMILES for 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol is CN1CCN(C)Cc2cc(Br)cc(c2O)/C=N/CCC/N=C/c2cc(Br)cc(c2O)C1.
What is the InChIKey of 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol?
The InChIKey is MYLPJQYKDWRBBB-JCAXBWHZSA-N. The full InChI is InChI=1S/C23H28Br2N4O2/c1-28-6-7-29(2)15-19-11-21(25)9-17(23(19)31)13-27-5-3-4-26-12-16-8-20(24)10-18(14-28)22(16)30/h8-13,30-31H,3-7,14-15H2,1-2H3/b26-12+,27-13+.
What are the key properties of 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol?
10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol has a molecular weight of 552.31 g/mol, XLogP of 4.43, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,22-dibromo-3,6-dimethyl-3,6,14,18-tetrazatricyclo[18.3.1.18,12]pentacosa-1(24),8(25),9,11,13,18,20,22-octaene-24,25-diol is sourced from PubChem (CID 136881961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).