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

C26H30N4O4 — CID 68940447

IUPAC13-[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
SMILESCCN(C)CCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)cc4c3CC2(C)C1=O
InChIInChI=1S/C26H30N4O4/c1-5-28(3)11-12-29-24(32)26(2)15-20-19-14-18(34-4)9-10-21(19)27-22(20)23(30(26)25(29)33)16-7-6-8-17(31)13-16/h6-10,13-14,23,27,31H,5,11-12,15H2,1-4H3
InChIKeyTZHOUFBNRLAWQM-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.50
Rot. Bonds6

About 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

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 (PubChem CID 68940447) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[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
PubChem CID68940447
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name13-[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
SMILESCCN(C)CCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)cc4c3CC2(C)C1=O
InChIInChI=1S/C26H30N4O4/c1-5-28(3)11-12-29-24(32)26(2)15-20-19-14-18(34-4)9-10-21(19)27-22(20)23(30(26)25(29)33)16-7-6-8-17(31)13-16/h6-10,13-14,23,27,31H,5,11-12,15H2,1-4H3
InChIKeyTZHOUFBNRLAWQM-UHFFFAOYSA-N
XLogP3.50
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C)CCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)cc4c3CC2(C)C1=O.
What is the InChIKey of 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?
The InChIKey is TZHOUFBNRLAWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-5-28(3)11-12-29-24(32)26(2)15-20-19-14-18(34-4)9-10-21(19)27-22(20)23(30(26)25(29)33)16-7-6-8-17(31)13-16/h6-10,13-14,23,27,31H,5,11-12,15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 462.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68940447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).