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

C34H33N5O2 — CID 59176526

IUPAC2-[3-[1-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione
SMILESCCN(Cc1nccc2c3ccccc3n(CCCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C34H33N5O2/c1-2-37(30-16-7-10-23-11-8-18-36-31(23)30)22-28-32-25(17-19-35-28)24-12-5-6-15-29(24)38(32)20-9-21-39-33(40)26-13-3-4-14-27(26)34(39)41/h3-6,8,11-15,17-19,30H,2,7,9-10,16,20-22H2,1H3/t30-/m0/s1
InChIKeyKHGMLCBVTVUVMO-PMERELPUSA-N
MW543.67 g/mol
LogP6.17
Rot. Bonds8

About 2-[3-[1-[[ethyl-[(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-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione (PubChem CID 59176526) has the molecular formula C34H33N5O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[3-[1-[[ethyl-[(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-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione
PubChem CID59176526
Molecular FormulaC34H33N5O2
Molecular Weight543.67 g/mol
Exact Mass543.26
IUPAC Name2-[3-[1-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione
SMILESCCN(Cc1nccc2c3ccccc3n(CCCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C34H33N5O2/c1-2-37(30-16-7-10-23-11-8-18-36-31(23)30)22-28-32-25(17-19-35-28)24-12-5-6-15-29(24)38(32)20-9-21-39-33(40)26-13-3-4-14-27(26)34(39)41/h3-6,8,11-15,17-19,30H,2,7,9-10,16,20-22H2,1H3/t30-/m0/s1
InChIKeyKHGMLCBVTVUVMO-PMERELPUSA-N
XLogP6.17
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[ethyl-[(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-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione (CID 59176526) is 2-[3-[1-[[ethyl-[(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-[[ethyl-[(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-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione is CCN(Cc1nccc2c3ccccc3n(CCCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21.
What is the InChIKey of 2-[3-[1-[[ethyl-[(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 KHGMLCBVTVUVMO-PMERELPUSA-N. The full InChI is InChI=1S/C34H33N5O2/c1-2-37(30-16-7-10-23-11-8-18-36-31(23)30)22-28-32-25(17-19-35-28)24-12-5-6-15-29(24)38(32)20-9-21-39-33(40)26-13-3-4-14-27(26)34(39)41/h3-6,8,11-15,17-19,30H,2,7,9-10,16,20-22H2,1H3/t30-/m0/s1.
What are the key properties of 2-[3-[1-[[ethyl-[(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-[[ethyl-[(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 543.67 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[ethyl-[(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 59176526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).