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

C26H28N4O3 — CID 11026643

IUPAC(10S,15R)-10-(4-methoxyphenyl)-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCCC4)C(=O)N23)cc1
InChIInChI=1S/C26H28N4O3/c1-33-18-10-8-17(9-11-18)24-23-20(19-6-2-3-7-21(19)27-23)16-22-25(31)29(26(32)30(22)24)15-14-28-12-4-5-13-28/h2-3,6-11,22,24,27H,4-5,12-16H2,1H3/t22-,24+/m1/s1
InChIKeyCLGSNEULNNWYBU-VWNXMTODSA-N
MW444.54 g/mol
LogP3.55
Rot. Bonds5

About (10S,15R)-10-(4-methoxyphenyl)-13-(2-pyrrolidin-1-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-methoxyphenyl)-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 11026643) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (10S,15R)-10-(4-methoxyphenyl)-13-(2-pyrrolidin-1-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-methoxyphenyl)-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID11026643
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(10S,15R)-10-(4-methoxyphenyl)-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCCC4)C(=O)N23)cc1
InChIInChI=1S/C26H28N4O3/c1-33-18-10-8-17(9-11-18)24-23-20(19-6-2-3-7-21(19)27-23)16-22-25(31)29(26(32)30(22)24)15-14-28-12-4-5-13-28/h2-3,6-11,22,24,27H,4-5,12-16H2,1H3/t22-,24+/m1/s1
InChIKeyCLGSNEULNNWYBU-VWNXMTODSA-N
XLogP3.55
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.55
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-methoxyphenyl)-13-(2-pyrrolidin-1-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-methoxyphenyl)-13-(2-pyrrolidin-1-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-methoxyphenyl)-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 11026643) is (10S,15R)-10-(4-methoxyphenyl)-13-(2-pyrrolidin-1-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-methoxyphenyl)-13-(2-pyrrolidin-1-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-methoxyphenyl)-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCCC4)C(=O)N23)cc1.
What is the InChIKey of (10S,15R)-10-(4-methoxyphenyl)-13-(2-pyrrolidin-1-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 CLGSNEULNNWYBU-VWNXMTODSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-33-18-10-8-17(9-11-18)24-23-20(19-6-2-3-7-21(19)27-23)16-22-25(31)29(26(32)30(22)24)15-14-28-12-4-5-13-28/h2-3,6-11,22,24,27H,4-5,12-16H2,1H3/t22-,24+/m1/s1.
What are the key properties of (10S,15R)-10-(4-methoxyphenyl)-13-(2-pyrrolidin-1-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-methoxyphenyl)-13-(2-pyrrolidin-1-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 444.54 g/mol, XLogP of 3.55, 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-methoxyphenyl)-13-(2-pyrrolidin-1-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 11026643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).