1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone

C34H43N7O2 — CID 59176424

About 1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone

1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone (PubChem CID 59176424) has the molecular formula C34H43N7O2 and a molecular weight of 581.77 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone.

Molecular Properties

• Compound Name: 1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
• PubChem CID: 59176424
• Molecular Formula: C34H43N7O2
• Molecular Weight: 581.77 g/mol
• Exact Mass: 581.35
• IUPAC Name: 1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
• SMILES: O=C(Cn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21)N1CCOCC1
• InChI: InChI=1S/C34H43N7O2/c42-32(39-20-22-43-23-21-39)25-41-30-9-2-1-8-27(30)28-11-13-36-29(34(28)41)24-40(17-5-16-38-18-14-35-15-19-38)31-10-3-6-26-7-4-12-37-33(26)31/h1-2,4,7-9,11-13,31,35H,3,5-6,10,14-25H2/t31-/m0/s1
• InChIKey: KHUKENRHVPYVIS-HKBQPEDESA-N
• XLogP: 3.62
• TPSA: 78.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.77
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone (CID 59176424) is 1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone.

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

The canonical SMILES for 1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone is O=C(Cn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21)N1CCOCC1.

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

The InChIKey is KHUKENRHVPYVIS-HKBQPEDESA-N. The full InChI is InChI=1S/C34H43N7O2/c42-32(39-20-22-43-23-21-39)25-41-30-9-2-1-8-27(30)28-11-13-36-29(34(28)41)24-40(17-5-16-38-18-14-35-15-19-38)31-10-3-6-26-7-4-12-37-33(26)31/h1-2,4,7-9,11-13,31,35H,3,5-6,10,14-25H2/t31-/m0/s1.

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

1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone has a molecular weight of 581.77 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-morpholin-4-yl-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone is sourced from PubChem (CID 59176424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).