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

C25H23N5O4 — CID 25221621

IUPAC10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CC1C(=O)N(CCn2ccnc2)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C25H23N5O4/c1-34-17-5-6-20-18(12-17)19-13-21-24(32)29(10-9-28-8-7-26-14-28)25(33)30(21)23(22(19)27-20)15-3-2-4-16(31)11-15/h2-8,11-12,14,21,23,27,31H,9-10,13H2,1H3
InChIKeyYALUVUQQYAIJQR-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.06
Rot. Bonds5

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

10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 25221621) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-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 Name10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID25221621
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CC1C(=O)N(CCn2ccnc2)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C25H23N5O4/c1-34-17-5-6-20-18(12-17)19-13-21-24(32)29(10-9-28-8-7-26-14-28)25(33)30(21)23(22(19)27-20)15-3-2-4-16(31)11-15/h2-8,11-12,14,21,23,27,31H,9-10,13H2,1H3
InChIKeyYALUVUQQYAIJQR-UHFFFAOYSA-N
XLogP3.06
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 25222074
4-ethoxy-15-ethyl-10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68939883
13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-4-(trifluoromethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 25220947
(10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 66938714
(10R,15S)-4-fluoro-10-(3-hydroxyphenyl)-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 25174162
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
13-benzyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 73004776
(15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 143528757
13-[3-(dimethylamino)propyl]-5-fluoro-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 25222182
4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 25221279
4-bromo-13-ethyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 59767057

Frequently Asked Questions

What is the IUPAC name of 10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-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 10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 25221621) is 10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-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 10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-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 10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is COc1ccc2[nH]c3c(c2c1)CC1C(=O)N(CCn2ccnc2)C(=O)N1C3c1cccc(O)c1.
What is the InChIKey of 10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-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 YALUVUQQYAIJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-34-17-5-6-20-18(12-17)19-13-21-24(32)29(10-9-28-8-7-26-14-28)25(33)30(21)23(22(19)27-20)15-3-2-4-16(31)11-15/h2-8,11-12,14,21,23,27,31H,9-10,13H2,1H3.
What are the key properties of 10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-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 457.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-hydroxyphenyl)-13-(2-imidazol-1-ylethyl)-4-methoxy-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 25221621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).