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

C28H29N5O4 — CID 68939883

IUPAC4-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
SMILESCCOc1ccc2[nH]c3c(c2c1)CC1(CC)C(=O)N(CCn2ccnc2)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C28H29N5O4/c1-3-28-16-22-21-15-20(37-4-2)8-9-23(21)30-24(22)25(18-6-5-7-19(34)14-18)33(28)27(36)32(26(28)35)13-12-31-11-10-29-17-31/h5-11,14-15,17,25,30,34H,3-4,12-13,16H2,1-2H3
InChIKeyMUFBVJARCSQTJK-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.23
Rot. Bonds7

About 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

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 (PubChem CID 68939883) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID68939883
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name4-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
SMILESCCOc1ccc2[nH]c3c(c2c1)CC1(CC)C(=O)N(CCn2ccnc2)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C28H29N5O4/c1-3-28-16-22-21-15-20(37-4-2)8-9-23(21)30-24(22)25(18-6-5-7-19(34)14-18)33(28)27(36)32(26(28)35)13-12-31-11-10-29-17-31/h5-11,14-15,17,25,30,34H,3-4,12-13,16H2,1-2H3
InChIKeyMUFBVJARCSQTJK-UHFFFAOYSA-N
XLogP4.23
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.23
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

13-[2-(dimethylamino)ethyl]-15-ethyl-10-(3-hydroxyphenyl)-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 68937397
13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-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 68946579
(10R,15S)-13-[2-(azetidin-1-yl)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-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 68941767
13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-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 68943210
13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68933000
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
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
4-ethoxy-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-(3-hydroxyphenyl)-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 68941986
(15S)-4-ethoxy-13-[3-(ethylamino)propyl]-10-(3-hydroxyphenyl)-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 166697655
4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-(3-piperidin-1-ylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68946254
4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-(3-morpholin-4-ylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68945062
4-ethoxy-13-[3-[2-hydroxyethyl(methyl)amino]propyl]-10-(3-hydroxyphenyl)-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 68997552

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2[nH]c3c(c2c1)CC1(CC)C(=O)N(CCn2ccnc2)C(=O)N1C3c1cccc(O)c1.
What is the InChIKey of 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?
The InChIKey is MUFBVJARCSQTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-3-28-16-22-21-15-20(37-4-2)8-9-23(21)30-24(22)25(18-6-5-7-19(34)14-18)33(28)27(36)32(26(28)35)13-12-31-11-10-29-17-31/h5-11,14-15,17,25,30,34H,3-4,12-13,16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 499.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68939883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).