(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C28H25N3O3 — CID 6568141

IUPAC(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)cc1
InChIInChI=1S/C28H25N3O3/c1-34-20-13-11-19(12-14-20)27-26-22(21-9-5-6-10-23(21)29-26)15-24-28(33)30(17-25(32)31(24)27)16-18-7-3-2-4-8-18/h2-14,24,27,29H,15-17H2,1H3/t24-,27+/m1/s1
InChIKeyYAVNDYNYFZYWNJ-SQHAQQRYSA-N
MW451.53 g/mol
LogP4.06
Rot. Bonds4

About (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 6568141) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID6568141
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)cc1
InChIInChI=1S/C28H25N3O3/c1-34-20-13-11-19(12-14-20)27-26-22(21-9-5-6-10-23(21)29-26)15-24-28(33)30(17-25(32)31(24)27)16-18-7-3-2-4-8-18/h2-14,24,27,29H,15-17H2,1H3/t24-,27+/m1/s1
InChIKeyYAVNDYNYFZYWNJ-SQHAQQRYSA-N
XLogP4.06
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3555349
2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3662327
6-(furan-2-ylmethyl)-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4616876
2-(4-methoxyphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4653311
6-benzyl-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3726495
2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22132300
6-butyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3773253
2-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3522163
methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
CID 3711207
(8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639315
(2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 46193491
methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
CID 3830548

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 6568141) is (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)cc1.
What is the InChIKey of (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is YAVNDYNYFZYWNJ-SQHAQQRYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-34-20-13-11-19(12-14-20)27-26-22(21-9-5-6-10-23(21)29-26)15-24-28(33)30(17-25(32)31(24)27)16-18-7-3-2-4-8-18/h2-14,24,27,29H,15-17H2,1H3/t24-,27+/m1/s1.
What are the key properties of (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 451.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 6568141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).