2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C28H29N5O4 — CID 3645189

IUPAC2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc(OC)c(C2c3[nH]c4ccccc4c3CC3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1
InChIInChI=1S/C28H29N5O4/c1-36-18-8-9-24(37-2)21(14-18)27-26-20(19-6-3-4-7-22(19)30-26)15-23-28(35)32(16-25(34)33(23)27)12-5-11-31-13-10-29-17-31/h3-4,6-10,13-14,17,23,27,30H,5,11-12,15-16H2,1-2H3
InChIKeyMZXVKJHDTHLDEJ-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.16
Rot. Bonds7

About 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 3645189) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID3645189
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc(OC)c(C2c3[nH]c4ccccc4c3CC3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1
InChIInChI=1S/C28H29N5O4/c1-36-18-8-9-24(37-2)21(14-18)27-26-20(19-6-3-4-7-22(19)30-26)15-23-28(35)32(16-25(34)33(23)27)12-5-11-31-13-10-29-17-31/h3-4,6-10,13-14,17,23,27,30H,5,11-12,15-16H2,1-2H3
InChIKeyMZXVKJHDTHLDEJ-UHFFFAOYSA-N
XLogP3.16
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155901617
(2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 40890926
6-hexyl-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4302701
6-(3-imidazol-1-ylpropyl)-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3754475
6-butyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3773253
6-[3-(dimethylamino)propyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 5200063
2-(3,4-dimethoxyphenyl)-6-(3-hydroxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803014
(8R)-6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44714867
2-(2,3-dimethoxyphenyl)-6-(3-ethoxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3758097
(8R)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44661785
6-(3-methoxypropyl)-2-naphthalen-1-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3840169
2-(2-methoxyphenyl)-6-(2-morpholin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3667556

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 3645189) is 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1ccc(OC)c(C2c3[nH]c4ccccc4c3CC3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is MZXVKJHDTHLDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-36-18-8-9-24(37-2)21(14-18)27-26-20(19-6-3-4-7-22(19)30-26)15-23-28(35)32(16-25(34)33(23)27)12-5-11-31-13-10-29-17-31/h3-4,6-10,13-14,17,23,27,30H,5,11-12,15-16H2,1-2H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 499.57 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 3645189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).