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

C28H34N4O5 — CID 68941986

IUPAC4-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
SMILESCCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCN(CC)CCO)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C28H34N4O5/c1-4-30(13-14-33)11-12-31-26(35)28(3)17-22-21-16-20(37-5-2)9-10-23(21)29-24(22)25(32(28)27(31)36)18-7-6-8-19(34)15-18/h6-10,15-16,25,29,33-34H,4-5,11-14,17H2,1-3H3
InChIKeyCELPYQABESNKQM-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.25
Rot. Bonds9

About 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

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 (PubChem CID 68941986) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID68941986
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name4-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
SMILESCCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCN(CC)CCO)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C28H34N4O5/c1-4-30(13-14-33)11-12-31-26(35)28(3)17-22-21-16-20(37-5-2)9-10-23(21)29-24(22)25(32(28)27(31)36)18-7-6-8-19(34)15-18/h6-10,15-16,25,29,33-34H,4-5,11-14,17H2,1-3H3
InChIKeyCELPYQABESNKQM-UHFFFAOYSA-N
XLogP3.25
TPSA109.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(15S)-4-ethoxy-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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 143528713
13-[2-[ethyl(2-methoxyethyl)amino]ethyl]-10-(3-hydroxyphenyl)-4-methoxy-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 68939255
13-[2-(diethylamino)ethyl]-4-(difluoromethoxy)-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 68940665
(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-[ethyl(methyl)amino]ethyl]-10-(3-hydroxyphenyl)-4-methoxy-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 68940447
(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
(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-4-methoxy-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 68941510
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
(15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)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 143528837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCN(CC)CCO)C(=O)N1C3c1cccc(O)c1.
What is the InChIKey of 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?
The InChIKey is CELPYQABESNKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-4-30(13-14-33)11-12-31-26(35)28(3)17-22-21-16-20(37-5-2)9-10-23(21)29-24(22)25(32(28)27(31)36)18-7-6-8-19(34)15-18/h6-10,15-16,25,29,33-34H,4-5,11-14,17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 506.60 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68941986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).