2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone

C65H81N13O3 — CID 143870494

About 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 143870494) has the molecular formula C65H81N13O3 and a molecular weight of 1092.45 g/mol. Its IUPAC name is 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 143870494
• Molecular Formula: C65H81N13O3
• Molecular Weight: 1092.45 g/mol
• Exact Mass: 1091.66
• IUPAC Name: 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CC1CN(C(=O)Cn2c3cccc(-c4ccnc5c4CCC[C@@H]5N(CCCCN)Cc4nccc5c6ccccc6n(CC(=O)N6CCN(C)CC6)c45)c3c3ccnc(CN(CCCCN)[C@H]4CCCc5cccnc54)c32)CC(C)O1
• InChI: InChI=1S/C65H81N13O3/c1-44-38-76(39-45(2)81-44)60(80)43-78-56-20-11-17-49(61(56)52-25-30-69-54(65(52)78)41-74(32-8-6-26-66)57-21-10-14-46-15-13-28-70-62(46)57)47-23-31-71-63-50(47)18-12-22-58(63)75(33-9-7-27-67)40-53-64-51(24-29-68-53)48-16-4-5-19-55(48)77(64)42-59(79)73-36-34-72(3)35-37-73/h4-5,11,13,15-17,19-20,23-25,28-31,44-45,57-58H,6-10,12,14,18,21-22,26-27,32-43,66-67H2,1-3H3/t44?,45?,57-,58-/m0/s1
• InChIKey: XWUBCDLBQGTUOX-JDCHBTQYSA-N
• XLogP: 8.80
• TPSA: 173.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.45
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 143870494) is 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone is CC1CN(C(=O)Cn2c3cccc(-c4ccnc5c4CCC[C@@H]5N(CCCCN)Cc4nccc5c6ccccc6n(CC(=O)N6CCN(C)CC6)c45)c3c3ccnc(CN(CCCCN)[C@H]4CCCc5cccnc54)c32)CC(C)O1.

What is the InChIKey of 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is XWUBCDLBQGTUOX-JDCHBTQYSA-N. The full InChI is InChI=1S/C65H81N13O3/c1-44-38-76(39-45(2)81-44)60(80)43-78-56-20-11-17-49(61(56)52-25-30-69-54(65(52)78)41-74(32-8-6-26-66)57-21-10-14-46-15-13-28-70-62(46)57)47-23-31-71-63-50(47)18-12-22-58(63)75(33-9-7-27-67)40-53-64-51(24-29-68-53)48-16-4-5-19-55(48)77(64)42-59(79)73-36-34-72(3)35-37-73/h4-5,11,13,15-17,19-20,23-25,28-31,44-45,57-58H,6-10,12,14,18,21-22,26-27,32-43,66-67H2,1-3H3/t44?,45?,57-,58-/m0/s1.

What are the key properties of 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 1092.45 g/mol, XLogP of 8.80, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-aminobutyl-[(8S)-4-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-9-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrido[3,4-b]indol-5-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 143870494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).