(10S,15R)-10-(4-ethoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C27H24N4O3 — CID 44587700

IUPAC(10S,15R)-10-(4-ethoxyphenyl)-13-(pyridin-3-ylmethyl)-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(Cc4cccnc4)C(=O)N23)cc1
InChIInChI=1S/C27H24N4O3/c1-2-34-19-11-9-18(10-12-19)25-24-21(20-7-3-4-8-22(20)29-24)14-23-26(32)30(27(33)31(23)25)16-17-6-5-13-28-15-17/h3-13,15,23,25,29H,2,14,16H2,1H3/t23-,25+/m1/s1
InChIKeySOLKPEICWVMBRK-NOZRDPDXSA-N
MW452.51 g/mol
LogP4.44
Rot. Bonds5

About (10S,15R)-10-(4-ethoxyphenyl)-13-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 44587700) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (10S,15R)-10-(4-ethoxyphenyl)-13-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID44587700
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(10S,15R)-10-(4-ethoxyphenyl)-13-(pyridin-3-ylmethyl)-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(Cc4cccnc4)C(=O)N23)cc1
InChIInChI=1S/C27H24N4O3/c1-2-34-19-11-9-18(10-12-19)25-24-21(20-7-3-4-8-22(20)29-24)14-23-26(32)30(27(33)31(23)25)16-17-6-5-13-28-15-17/h3-13,15,23,25,29H,2,14,16H2,1H3/t23-,25+/m1/s1
InChIKeySOLKPEICWVMBRK-NOZRDPDXSA-N
XLogP4.44
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.44
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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 44587700) is (10S,15R)-10-(4-ethoxyphenyl)-13-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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(Cc4cccnc4)C(=O)N23)cc1.
What is the InChIKey of (10S,15R)-10-(4-ethoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is SOLKPEICWVMBRK-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-2-34-19-11-9-18(10-12-19)25-24-21(20-7-3-4-8-22(20)29-24)14-23-26(32)30(27(33)31(23)25)16-17-6-5-13-28-15-17/h3-13,15,23,25,29H,2,14,16H2,1H3/t23-,25+/m1/s1.
What are the key properties of (10S,15R)-10-(4-ethoxyphenyl)-13-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 452.51 g/mol, XLogP of 4.44, 5 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-(pyridin-3-ylmethyl)-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 44587700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).