[4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate

C53H70FN9O12 — CID 177148917

About [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate

[4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate (PubChem CID 177148917) has the molecular formula C53H70FN9O12 and a molecular weight of 1044.19 g/mol. Its IUPAC name is [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
• PubChem CID: 177148917
• Molecular Formula: C53H70FN9O12
• Molecular Weight: 1044.19 g/mol
• Exact Mass: 1043.51
• IUPAC Name: [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
• SMILES: CCOCCOCCOCCOCCC(=O)N1CCN(CC(=O)NCC(=O)NC(C)C(=O)NCc2ccc(COC(=O)N3c4cc(F)ccc4C4CN(c5ccc6nc(N7CCOCC7)oc6c5)CCC43)cc2)CC1
• InChI: InChI=1S/C53H70FN9O12/c1-3-69-24-25-72-28-29-73-27-26-70-21-13-50(66)60-17-15-59(16-18-60)35-49(65)55-33-48(64)57-37(2)51(67)56-32-38-4-6-39(7-5-38)36-74-53(68)63-45-12-14-62(34-43(45)42-10-8-40(54)30-46(42)63)41-9-11-44-47(31-41)75-52(58-44)61-19-22-71-23-20-61/h4-11,30-31,37,43,45H,3,12-29,32-36H2,1-2H3,(H,55,65)(H,56,67)(H,57,64)
• InChIKey: FVFSEMVWIJLXNI-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 219.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.19
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate?

The IUPAC name of [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate (CID 177148917) is [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate.

What is the SMILES notation for [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate?

The canonical SMILES for [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate is CCOCCOCCOCCOCCC(=O)N1CCN(CC(=O)NCC(=O)NC(C)C(=O)NCc2ccc(COC(=O)N3c4cc(F)ccc4C4CN(c5ccc6nc(N7CCOCC7)oc6c5)CCC43)cc2)CC1.

What is the InChIKey of [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate?

The InChIKey is FVFSEMVWIJLXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70FN9O12/c1-3-69-24-25-72-28-29-73-27-26-70-21-13-50(66)60-17-15-59(16-18-60)35-49(65)55-33-48(64)57-37(2)51(67)56-32-38-4-6-39(7-5-38)36-74-53(68)63-45-12-14-62(34-43(45)42-10-8-40(54)30-46(42)63)41-9-11-44-47(31-41)75-52(58-44)61-19-22-71-23-20-61/h4-11,30-31,37,43,45H,3,12-29,32-36H2,1-2H3,(H,55,65)(H,56,67)(H,57,64).

What are the key properties of [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate?

[4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate has a molecular weight of 1044.19 g/mol, XLogP of 3.18, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[2-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]acetyl]amino]propanoylamino]methyl]phenyl]methyl 7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate is sourced from PubChem (CID 177148917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).