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

C35H46N8O — CID 59176442

IUPAC1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one
SMILESO=C1CNCCN1CCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21
InChIInChI=1S/C35H46N8O/c44-33-25-37-17-24-41(33)19-6-21-43-31-10-2-1-9-28(31)29-12-14-38-30(35(29)43)26-42(20-5-18-40-22-15-36-16-23-40)32-11-3-7-27-8-4-13-39-34(27)32/h1-2,4,8-10,12-14,32,36-37H,3,5-7,11,15-26H2/t32-/m0/s1
InChIKeyDSSMQNFSKOOFIX-YTTGMZPUSA-N
MW594.81 g/mol
LogP3.58
Rot. Bonds11

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

1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one (PubChem CID 59176442) has the molecular formula C35H46N8O and a molecular weight of 594.81 g/mol. Its IUPAC name is 1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one.

Molecular Properties

Compound Name1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one
PubChem CID59176442
Molecular FormulaC35H46N8O
Molecular Weight594.81 g/mol
Exact Mass594.38
IUPAC Name1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one
SMILESO=C1CNCCN1CCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21
InChIInChI=1S/C35H46N8O/c44-33-25-37-17-24-41(33)19-6-21-43-31-10-2-1-9-28(31)29-12-14-38-30(35(29)43)26-42(20-5-18-40-22-15-36-16-23-40)32-11-3-7-27-8-4-13-39-34(27)32/h1-2,4,8-10,12-14,32,36-37H,3,5-7,11,15-26H2/t32-/m0/s1
InChIKeyDSSMQNFSKOOFIX-YTTGMZPUSA-N
XLogP3.58
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.81
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one?
The IUPAC name of 1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one (CID 59176442) is 1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one.
What is the SMILES notation for 1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one?
The canonical SMILES for 1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one is O=C1CNCCN1CCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21.
What is the InChIKey of 1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one?
The InChIKey is DSSMQNFSKOOFIX-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H46N8O/c44-33-25-37-17-24-41(33)19-6-21-43-31-10-2-1-9-28(31)29-12-14-38-30(35(29)43)26-42(20-5-18-40-22-15-36-16-23-40)32-11-3-7-27-8-4-13-39-34(27)32/h1-2,4,8-10,12-14,32,36-37H,3,5-7,11,15-26H2/t32-/m0/s1.
What are the key properties of 1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one?
1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one has a molecular weight of 594.81 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one is sourced from PubChem (CID 59176442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).