(10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C31H37N3O5 — CID 166697569

IUPAC(10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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)C[C@@]1(C)C(=O)N(CCCC2CCCOCC2)C(=O)N1[C@@H]3c1cccc(O)c1
InChIInChI=1S/C31H37N3O5/c1-3-39-23-11-12-26-24(18-23)25-19-31(2)29(36)33(14-5-7-20-8-6-15-38-16-13-20)30(37)34(31)28(27(25)32-26)21-9-4-10-22(35)17-21/h4,9-12,17-18,20,28,32,35H,3,5-8,13-16,19H2,1-2H3/t20?,28-,31+/m1/s1
InChIKeyBHNOXTMLHRKKHG-KORWYMCFSA-N
MW531.65 g/mol
LogP5.54
Rot. Bonds7

About (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

(10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 166697569) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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 Name(10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID166697569
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name(10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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)C[C@@]1(C)C(=O)N(CCCC2CCCOCC2)C(=O)N1[C@@H]3c1cccc(O)c1
InChIInChI=1S/C31H37N3O5/c1-3-39-23-11-12-26-24(18-23)25-19-31(2)29(36)33(14-5-7-20-8-6-15-38-16-13-20)30(37)34(31)28(27(25)32-26)21-9-4-10-22(35)17-21/h4,9-12,17-18,20,28,32,35H,3,5-8,13-16,19H2,1-2H3/t20?,28-,31+/m1/s1
InChIKeyBHNOXTMLHRKKHG-KORWYMCFSA-N
XLogP5.54
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.54
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 (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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

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CID 44303674
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(10R,15S)-13-butyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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 (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 166697569) is (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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 (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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 (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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)C[C@@]1(C)C(=O)N(CCCC2CCCOCC2)C(=O)N1[C@@H]3c1cccc(O)c1.
What is the InChIKey of (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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 BHNOXTMLHRKKHG-KORWYMCFSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-3-39-23-11-12-26-24(18-23)25-19-31(2)29(36)33(14-5-7-20-8-6-15-38-16-13-20)30(37)34(31)28(27(25)32-26)21-9-4-10-22(35)17-21/h4,9-12,17-18,20,28,32,35H,3,5-8,13-16,19H2,1-2H3/t20?,28-,31+/m1/s1.
What are the key properties of (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
(10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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 531.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-[3-(oxepan-4-yl)propyl]-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 166697569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).