4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C25H27BrN4O4 — CID 68945236

IUPAC4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOCCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3CC2(C)C1=O
InChIInChI=1S/C25H27BrN4O4/c1-25-14-19-18-13-16(26)6-7-20(18)28-21(19)22(15-4-3-5-17(31)12-15)30(25)24(33)29(23(25)32)10-8-27-9-11-34-2/h3-7,12-13,22,27-28,31H,8-11,14H2,1-2H3
InChIKeyWOOALDQMWRQPIW-UHFFFAOYSA-N
MW527.42 g/mol
LogP3.54
Rot. Bonds7

About 4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68945236) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is 4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68945236
Molecular FormulaC25H27BrN4O4
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC Name4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOCCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3CC2(C)C1=O
InChIInChI=1S/C25H27BrN4O4/c1-25-14-19-18-13-16(26)6-7-20(18)28-21(19)22(15-4-3-5-17(31)12-15)30(25)24(33)29(23(25)32)10-8-27-9-11-34-2/h3-7,12-13,22,27-28,31H,8-11,14H2,1-2H3
InChIKeyWOOALDQMWRQPIW-UHFFFAOYSA-N
XLogP3.54
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68945236) is 4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is COCCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3CC2(C)C1=O.
What is the InChIKey of 4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is WOOALDQMWRQPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-25-14-19-18-13-16(26)6-7-20(18)28-21(19)22(15-4-3-5-17(31)12-15)30(25)24(33)29(23(25)32)10-8-27-9-11-34-2/h3-7,12-13,22,27-28,31H,8-11,14H2,1-2H3.
What are the key properties of 4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 527.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68945236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).