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

C36H37N5O2 — CID 59176368

IUPAC2-[3-[1-[[2-methylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione
SMILESCC(C)CN(Cc1nccc2c3ccccc3n(CCCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C36H37N5O2/c1-24(2)22-39(32-16-7-10-25-11-8-18-38-33(25)32)23-30-34-27(17-19-37-30)26-12-5-6-15-31(26)40(34)20-9-21-41-35(42)28-13-3-4-14-29(28)36(41)43/h3-6,8,11-15,17-19,24,32H,7,9-10,16,20-23H2,1-2H3/t32-/m0/s1
InChIKeyBPGUKRWORCWNBI-YTTGMZPUSA-N
MW571.73 g/mol
LogP6.81
Rot. Bonds9

About 2-[3-[1-[[2-methylpropyl-[(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-[[2-methylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione (PubChem CID 59176368) has the molecular formula C36H37N5O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[3-[1-[[2-methylpropyl-[(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-[[2-methylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione
PubChem CID59176368
Molecular FormulaC36H37N5O2
Molecular Weight571.73 g/mol
Exact Mass571.29
IUPAC Name2-[3-[1-[[2-methylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione
SMILESCC(C)CN(Cc1nccc2c3ccccc3n(CCCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C36H37N5O2/c1-24(2)22-39(32-16-7-10-25-11-8-18-38-33(25)32)23-30-34-27(17-19-37-30)26-12-5-6-15-31(26)40(34)20-9-21-41-35(42)28-13-3-4-14-29(28)36(41)43/h3-6,8,11-15,17-19,24,32H,7,9-10,16,20-23H2,1-2H3/t32-/m0/s1
InChIKeyBPGUKRWORCWNBI-YTTGMZPUSA-N
XLogP6.81
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[1-[[2-methylpropyl-[(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-[[2-methylpropyl-[(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-[[2-methylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione (CID 59176368) is 2-[3-[1-[[2-methylpropyl-[(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-[[2-methylpropyl-[(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-[[2-methylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione is CC(C)CN(Cc1nccc2c3ccccc3n(CCCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21.
What is the InChIKey of 2-[3-[1-[[2-methylpropyl-[(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 BPGUKRWORCWNBI-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H37N5O2/c1-24(2)22-39(32-16-7-10-25-11-8-18-38-33(25)32)23-30-34-27(17-19-37-30)26-12-5-6-15-31(26)40(34)20-9-21-41-35(42)28-13-3-4-14-29(28)36(41)43/h3-6,8,11-15,17-19,24,32H,7,9-10,16,20-23H2,1-2H3/t32-/m0/s1.
What are the key properties of 2-[3-[1-[[2-methylpropyl-[(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-[[2-methylpropyl-[(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 571.73 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[2-methylpropyl-[(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 59176368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).