(10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C28H26N4O3 — CID 44587701

IUPAC(10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccn4)C(=O)N23)cc1
InChIInChI=1S/C28H26N4O3/c1-2-35-20-12-10-18(11-13-20)26-25-22(21-8-3-4-9-23(21)30-25)17-24-27(33)31(28(34)32(24)26)16-14-19-7-5-6-15-29-19/h3-13,15,24,26,30H,2,14,16-17H2,1H3/t24-,26+/m1/s1
InChIKeyCWEMNFNRDBAEEG-RSXGOPAZSA-N
MW466.54 g/mol
LogP4.48
Rot. Bonds6

About (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 44587701) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID44587701
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name(10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccn4)C(=O)N23)cc1
InChIInChI=1S/C28H26N4O3/c1-2-35-20-12-10-18(11-13-20)26-25-22(21-8-3-4-9-23(21)30-25)17-24-27(33)31(28(34)32(24)26)16-14-19-7-5-6-15-29-19/h3-13,15,24,26,30H,2,14,16-17H2,1H3/t24-,26+/m1/s1
InChIKeyCWEMNFNRDBAEEG-RSXGOPAZSA-N
XLogP4.48
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 44587701) is (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccn4)C(=O)N23)cc1.
What is the InChIKey of (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is CWEMNFNRDBAEEG-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-2-35-20-12-10-18(11-13-20)26-25-22(21-8-3-4-9-23(21)30-25)17-24-27(33)31(28(34)32(24)26)16-14-19-7-5-6-15-29-19/h3-13,15,24,26,30H,2,14,16-17H2,1H3/t24-,26+/m1/s1.
What are the key properties of (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 466.54 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-10-(4-ethoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 44587701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).