(2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-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 6572944

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

(2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-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 6572944) has the molecular formula C29H26ClN3O3 and a molecular weight of 500.00 g/mol. Its IUPAC name is (2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-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: (2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-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: 6572944
• Molecular Formula: C29H26ClN3O3
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.17
• IUPAC Name: (2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: COc1cccc(CN2CC(=O)N3C[C@@H](c4ccc(Cl)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1
• InChI: InChI=1S/C29H26ClN3O3/c1-29-27-26(22-8-3-4-9-24(22)31-27)23(19-10-12-20(30)13-11-19)16-33(29)25(34)17-32(28(29)35)15-18-6-5-7-21(14-18)36-2/h3-14,23,31H,15-17H2,1-2H3/t23-,29-/m0/s1
• InChIKey: YGQTWFRIZRWWEY-IADCTJSHSA-N
• XLogP: 5.06
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-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 (2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 6572944) is (2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-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 (2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-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 (2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1cccc(CN2CC(=O)N3C[C@@H](c4ccc(Cl)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1.

What is the InChIKey of (2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-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 YGQTWFRIZRWWEY-IADCTJSHSA-N. The full InChI is InChI=1S/C29H26ClN3O3/c1-29-27-26(22-8-3-4-9-24(22)31-27)23(19-10-12-20(30)13-11-19)16-33(29)25(34)17-32(28(29)35)15-18-6-5-7-21(14-18)36-2/h3-14,23,31H,15-17H2,1-2H3/t23-,29-/m0/s1.

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

(2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-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 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-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 6572944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).