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

C25H27BrN4O3 — CID 68941769

IUPAC4-bromo-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCC12Cc3c([nH]c4ccc(Br)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN(C)C)C2=O
InChIInChI=1S/C25H27BrN4O3/c1-4-25-14-19-18-13-16(26)8-9-20(18)27-21(19)22(15-6-5-7-17(31)12-15)30(25)24(33)29(23(25)32)11-10-28(2)3/h5-9,12-13,22,27,31H,4,10-11,14H2,1-3H3
InChIKeySPEGNRXMAZZJNN-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.26
Rot. Bonds5

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

4-bromo-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68941769) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is 4-bromo-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-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-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68941769
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC Name4-bromo-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCC12Cc3c([nH]c4ccc(Br)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN(C)C)C2=O
InChIInChI=1S/C25H27BrN4O3/c1-4-25-14-19-18-13-16(26)8-9-20(18)27-21(19)22(15-6-5-7-17(31)12-15)30(25)24(33)29(23(25)32)11-10-28(2)3/h5-9,12-13,22,27,31H,4,10-11,14H2,1-3H3
InChIKeySPEGNRXMAZZJNN-UHFFFAOYSA-N
XLogP4.26
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-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-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68941769) is 4-bromo-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-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-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-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-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CCC12Cc3c([nH]c4ccc(Br)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN(C)C)C2=O.
What is the InChIKey of 4-bromo-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-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 SPEGNRXMAZZJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-4-25-14-19-18-13-16(26)8-9-20(18)27-21(19)22(15-6-5-7-17(31)12-15)30(25)24(33)29(23(25)32)11-10-28(2)3/h5-9,12-13,22,27,31H,4,10-11,14H2,1-3H3.
What are the key properties of 4-bromo-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-bromo-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-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 511.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-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 68941769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).