(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione

C36H37BrN8O4 — CID 158074454

About (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione

(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione (PubChem CID 158074454) has the molecular formula C36H37BrN8O4 and a molecular weight of 725.65 g/mol. Its IUPAC name is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione.

Molecular Properties

• Compound Name: (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione
• PubChem CID: 158074454
• Molecular Formula: C36H37BrN8O4
• Molecular Weight: 725.65 g/mol
• Exact Mass: 724.21
• IUPAC Name: (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(C=CCCCCN(C)C(=O)Cc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C36H37BrN8O4/c1-21(46)33-26-14-23(25-18-38-22(2)39-19-25)8-10-27(26)44(42-33)20-32(48)45-28-16-36(17-29(36)45)12-6-4-5-7-13-43(3)31(47)15-24-9-11-30(37)40-34(24)41-35(28)49/h6,8-12,14,18-19,28-29H,4-5,7,13,15-17,20H2,1-3H3,(H,40,41,49)/t28-,29+,36-/m0/s1
• InChIKey: JCMYCLAIZMBOLI-WEPHICOPSA-N
• XLogP: 4.90
• TPSA: 143.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.65
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione?

The IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione (CID 158074454) is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione.

What is the SMILES notation for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione?

The canonical SMILES for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(C=CCCCCN(C)C(=O)Cc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione?

The InChIKey is JCMYCLAIZMBOLI-WEPHICOPSA-N. The full InChI is InChI=1S/C36H37BrN8O4/c1-21(46)33-26-14-23(25-18-38-22(2)39-19-25)8-10-27(26)44(42-33)20-32(48)45-28-16-36(17-29(36)45)12-6-4-5-7-13-43(3)31(47)15-24-9-11-30(37)40-34(24)41-35(28)49/h6,8-12,14,18-19,28-29H,4-5,7,13,15-17,20H2,1-3H3,(H,40,41,49)/t28-,29+,36-/m0/s1.

What are the key properties of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione?

(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione has a molecular weight of 725.65 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione is sourced from PubChem (CID 158074454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).