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

C32H41N7O — CID 59176436

IUPAC1-[3-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCNCC3=O)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C32H41N7O/c33-14-3-4-18-38(29-12-5-8-24-9-6-15-36-31(24)29)23-27-32-26(13-16-35-27)25-10-1-2-11-28(25)39(32)20-7-19-37-21-17-34-22-30(37)40/h1-2,6,9-11,13,15-16,29,34H,3-5,7-8,12,14,17-23,33H2/t29-/m0/s1
InChIKeyRENOYQQZOIIFJP-LJAQVGFWSA-N
MW539.73 g/mol
LogP4.02
Rot. Bonds11

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

1-[3-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one (PubChem CID 59176436) has the molecular formula C32H41N7O and a molecular weight of 539.73 g/mol. Its IUPAC name is 1-[3-[1-[[4-aminobutyl-[(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-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one
PubChem CID59176436
Molecular FormulaC32H41N7O
Molecular Weight539.73 g/mol
Exact Mass539.34
IUPAC Name1-[3-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCNCC3=O)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C32H41N7O/c33-14-3-4-18-38(29-12-5-8-24-9-6-15-36-31(24)29)23-27-32-26(13-16-35-27)25-10-1-2-11-28(25)39(32)20-7-19-37-21-17-34-22-30(37)40/h1-2,6,9-11,13,15-16,29,34H,3-5,7-8,12,14,17-23,33H2/t29-/m0/s1
InChIKeyRENOYQQZOIIFJP-LJAQVGFWSA-N
XLogP4.02
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.73
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[1-[[4-aminobutyl-[(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-[[4-aminobutyl-[(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-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one (CID 59176436) is 1-[3-[1-[[4-aminobutyl-[(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-[[4-aminobutyl-[(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-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one is NCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCNCC3=O)c12)[C@H]1CCCc2cccnc21.
What is the InChIKey of 1-[3-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one?
The InChIKey is RENOYQQZOIIFJP-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H41N7O/c33-14-3-4-18-38(29-12-5-8-24-9-6-15-36-31(24)29)23-27-32-26(13-16-35-27)25-10-1-2-11-28(25)39(32)20-7-19-37-21-17-34-22-30(37)40/h1-2,6,9-11,13,15-16,29,34H,3-5,7-8,12,14,17-23,33H2/t29-/m0/s1.
What are the key properties of 1-[3-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]piperazin-2-one?
1-[3-[1-[[4-aminobutyl-[(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 539.73 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[[4-aminobutyl-[(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 59176436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).