N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide

C48H56BrF3N8O10 — CID 155308428

About N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide

N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide (PubChem CID 155308428) has the molecular formula C48H56BrF3N8O10 and a molecular weight of 1041.92 g/mol. Its IUPAC name is N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 155308428
• Molecular Formula: C48H56BrF3N8O10
• Molecular Weight: 1041.92 g/mol
• Exact Mass: 1040.33
• IUPAC Name: N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)COCCOCCN(CC(C)(C)C3Nc4ccc([N+](=O)[O-])cc4C4CCCC43)C(=O)c3ccc(OC(F)(F)F)cc3)CCO2)cn1
• InChI: InChI=1S/C48H56BrF3N8O10/c1-29-20-41(40(22-38(29)49)56-46(63)57-42-24-53-30(2)23-54-42)69-26-34-25-58(15-17-68-34)43(61)27-67-19-18-66-16-14-59(45(62)31-8-11-33(12-9-31)70-48(50,51)52)28-47(3,4)44-36-7-5-6-35(36)37-21-32(60(64)65)10-13-39(37)55-44/h8-13,20-24,34-36,44,55H,5-7,14-19,25-28H2,1-4H3,(H2,54,56,57,63)/t34-,35?,36?,44?/m0/s1
• InChIKey: PQUKAMHHRCMWHV-FVSHPAAZSA-N
• XLogP: 8.49
• TPSA: 208.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.92
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide (CID 155308428) is N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide is Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)COCCOCCN(CC(C)(C)C3Nc4ccc([N+](=O)[O-])cc4C4CCCC43)C(=O)c3ccc(OC(F)(F)F)cc3)CCO2)cn1.

What is the InChIKey of N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide?

The InChIKey is PQUKAMHHRCMWHV-FVSHPAAZSA-N. The full InChI is InChI=1S/C48H56BrF3N8O10/c1-29-20-41(40(22-38(29)49)56-46(63)57-42-24-53-30(2)23-54-42)69-26-34-25-58(15-17-68-34)43(61)27-67-19-18-66-16-14-59(45(62)31-8-11-33(12-9-31)70-48(50,51)52)28-47(3,4)44-36-7-5-6-35(36)37-21-32(60(64)65)10-13-39(37)55-44/h8-13,20-24,34-36,44,55H,5-7,14-19,25-28H2,1-4H3,(H2,54,56,57,63)/t34-,35?,36?,44?/m0/s1.

What are the key properties of N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide?

N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 1041.92 g/mol, XLogP of 8.49, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 155308428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).