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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide

C49H62BrN7O7 — CID 159618776

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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide (PubChem CID 159618776) has the molecular formula C49H62BrN7O7 and a molecular weight of 940.98 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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide
• PubChem CID: 159618776
• Molecular Formula: C49H62BrN7O7
• Molecular Weight: 940.98 g/mol
• Exact Mass: 939.39
• 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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide
• SMILES: Cc1ccc(C(=O)N(CCOCCOCC(=O)N2CCO[C@H](COc3cc(C)c(Br)cc3NC(=O)Nc3cnc(C)cn3)C2)CC(C)(C)C2Nc3ccc(C)cc3C3CCCC32)cc1
• InChI: InChI=1S/C49H62BrN7O7/c1-31-10-13-35(14-11-31)47(59)57(30-49(5,6)46-38-9-7-8-37(38)39-22-32(2)12-15-41(39)53-46)16-18-61-20-21-62-29-45(58)56-17-19-63-36(27-56)28-64-43-23-33(3)40(50)24-42(43)54-48(60)55-44-26-51-34(4)25-52-44/h10-15,22-26,36-38,46,53H,7-9,16-21,27-30H2,1-6H3,(H2,52,54,55,60)/t36-,37?,38?,46?/m0/s1
• InChIKey: FXHCBFRDCQHGIC-BBUMKWCXSA-N
• XLogP: 8.30
• TPSA: 156.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.98
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide (CID 159618776) 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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide is Cc1ccc(C(=O)N(CCOCCOCC(=O)N2CCO[C@H](COc3cc(C)c(Br)cc3NC(=O)Nc3cnc(C)cn3)C2)CC(C)(C)C2Nc3ccc(C)cc3C3CCCC32)cc1.

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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide?

The InChIKey is FXHCBFRDCQHGIC-BBUMKWCXSA-N. The full InChI is InChI=1S/C49H62BrN7O7/c1-31-10-13-35(14-11-31)47(59)57(30-49(5,6)46-38-9-7-8-37(38)39-22-32(2)12-15-41(39)53-46)16-18-61-20-21-62-29-45(58)56-17-19-63-36(27-56)28-64-43-23-33(3)40(50)24-42(43)54-48(60)55-44-26-51-34(4)25-52-44/h10-15,22-26,36-38,46,53H,7-9,16-21,27-30H2,1-6H3,(H2,52,54,55,60)/t36-,37?,38?,46?/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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide has a molecular weight of 940.98 g/mol, XLogP of 8.30, 17 rotatable bonds, 3 hydrogen bond donors, and 10 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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide is sourced from PubChem (CID 159618776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).