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

C39H43N7O2 — CID 59176455

IUPAC2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21
InChIInChI=1S/C39H43N7O2/c47-38-31-12-1-2-13-32(31)39(48)46(38)24-8-23-45-34-14-4-3-11-29(34)30-16-18-41-33(37(30)45)27-44(22-7-21-43-25-19-40-20-26-43)35-15-5-9-28-10-6-17-42-36(28)35/h1-4,6,10-14,16-18,35,40H,5,7-9,15,19-27H2/t35-/m0/s1
InChIKeyKZNPSFOFSKDWBF-DHUJRADRSA-N
MW641.82 g/mol
LogP5.45
Rot. Bonds11

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

2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione (PubChem CID 59176455) has the molecular formula C39H43N7O2 and a molecular weight of 641.82 g/mol. Its IUPAC name is 2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione
PubChem CID59176455
Molecular FormulaC39H43N7O2
Molecular Weight641.82 g/mol
Exact Mass641.35
IUPAC Name2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21
InChIInChI=1S/C39H43N7O2/c47-38-31-12-1-2-13-32(31)39(48)46(38)24-8-23-45-34-14-4-3-11-29(34)30-16-18-41-33(37(30)45)27-44(22-7-21-43-25-19-40-20-26-43)35-15-5-9-28-10-6-17-42-36(28)35/h1-4,6,10-14,16-18,35,40H,5,7-9,15,19-27H2/t35-/m0/s1
InChIKeyKZNPSFOFSKDWBF-DHUJRADRSA-N
XLogP5.45
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione (CID 59176455) is 2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21.
What is the InChIKey of 2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione?
The InChIKey is KZNPSFOFSKDWBF-DHUJRADRSA-N. The full InChI is InChI=1S/C39H43N7O2/c47-38-31-12-1-2-13-32(31)39(48)46(38)24-8-23-45-34-14-4-3-11-29(34)30-16-18-41-33(37(30)45)27-44(22-7-21-43-25-19-40-20-26-43)35-15-5-9-28-10-6-17-42-36(28)35/h1-4,6,10-14,16-18,35,40H,5,7-9,15,19-27H2/t35-/m0/s1.
What are the key properties of 2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione?
2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione has a molecular weight of 641.82 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 59176455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).