(2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C29H26ClN3O3 — CID 133269527

About (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 133269527) has the molecular formula C29H26ClN3O3 and a molecular weight of 500.00 g/mol. Its IUPAC name is (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

• Compound Name: (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 133269527
• Molecular Formula: C29H26ClN3O3
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.17
• IUPAC Name: (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: C[C@@]12C(=O)N(CC(O)c3ccccc3)CC(=O)N1CC(c1ccccc1Cl)c1c2[nH]c2ccccc12
• InChI: InChI=1S/C29H26ClN3O3/c1-29-27-26(20-12-6-8-14-23(20)31-27)21(19-11-5-7-13-22(19)30)15-33(29)25(35)17-32(28(29)36)16-24(34)18-9-3-2-4-10-18/h2-14,21,24,31,34H,15-17H2,1H3/t21?,24?,29-/m1/s1
• InChIKey: CBWIUZCIPNAEMF-YYOKSTDFSA-N
• XLogP: 4.59
• TPSA: 76.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The IUPAC name of (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 133269527) is (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

What is the SMILES notation for (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The canonical SMILES for (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is C[C@@]12C(=O)N(CC(O)c3ccccc3)CC(=O)N1CC(c1ccccc1Cl)c1c2[nH]c2ccccc12.

What is the InChIKey of (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The InChIKey is CBWIUZCIPNAEMF-YYOKSTDFSA-N. The full InChI is InChI=1S/C29H26ClN3O3/c1-29-27-26(20-12-6-8-14-23(20)31-27)21(19-11-5-7-13-22(19)30)15-33(29)25(35)17-32(28(29)36)16-24(34)18-9-3-2-4-10-18/h2-14,21,24,31,34H,15-17H2,1H3/t21?,24?,29-/m1/s1.

What are the key properties of (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

(2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 500.00 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 133269527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).