4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide

C49H59BrN8O6 — CID 155308364

About 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide

4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide (PubChem CID 155308364) has the molecular formula C49H59BrN8O6 and a molecular weight of 935.96 g/mol. Its IUPAC name is 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide
• PubChem CID: 155308364
• Molecular Formula: C49H59BrN8O6
• Molecular Weight: 935.96 g/mol
• Exact Mass: 934.37
• IUPAC Name: 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide
• SMILES: Cc1ccc2c(c1)C1C=CCC1C(C(C)(C)CNC(=O)c1ccc(NC(=O)CCCCCC(=O)N3CCO[C@H](COc4cc(C)c(Br)cc4NC(=O)Nc4cnc(C)cn4)C3)cc1)N2
• InChI: InChI=1S/C49H59BrN8O6/c1-30-14-19-40-38(22-30)36-10-9-11-37(36)46(55-40)49(4,5)29-53-47(61)33-15-17-34(18-16-33)54-44(59)12-7-6-8-13-45(60)58-20-21-63-35(27-58)28-64-42-23-31(2)39(50)24-41(42)56-48(62)57-43-26-51-32(3)25-52-43/h9-10,14-19,22-26,35-37,46,55H,6-8,11-13,20-21,27-29H2,1-5H3,(H,53,61)(H,54,59)(H2,52,56,57,62)/t35-,36?,37?,46?/m0/s1
• InChIKey: UBWPOQJUJHNQBH-AYWXLHMQSA-N
• XLogP: 8.91
• TPSA: 175.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.96
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide?

The IUPAC name of 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide (CID 155308364) is 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide.

What is the SMILES notation for 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide?

The canonical SMILES for 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide is Cc1ccc2c(c1)C1C=CCC1C(C(C)(C)CNC(=O)c1ccc(NC(=O)CCCCCC(=O)N3CCO[C@H](COc4cc(C)c(Br)cc4NC(=O)Nc4cnc(C)cn4)C3)cc1)N2.

What is the InChIKey of 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide?

The InChIKey is UBWPOQJUJHNQBH-AYWXLHMQSA-N. The full InChI is InChI=1S/C49H59BrN8O6/c1-30-14-19-40-38(22-30)36-10-9-11-37(36)46(55-40)49(4,5)29-53-47(61)33-15-17-34(18-16-33)54-44(59)12-7-6-8-13-45(60)58-20-21-63-35(27-58)28-64-42-23-31(2)39(50)24-41(42)56-48(62)57-43-26-51-32(3)25-52-43/h9-10,14-19,22-26,35-37,46,55H,6-8,11-13,20-21,27-29H2,1-5H3,(H,53,61)(H,54,59)(H2,52,56,57,62)/t35-,36?,37?,46?/m0/s1.

What are the key properties of 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide?

4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide has a molecular weight of 935.96 g/mol, XLogP of 8.91, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide is sourced from PubChem (CID 155308364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).