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

C32H29N5O2 — CID 59176593

IUPAC2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione
SMILESCN(Cc1nccc2c3ccccc3n(CCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C32H29N5O2/c1-35(28-14-6-8-21-9-7-16-34-29(21)28)20-26-30-23(15-17-33-26)22-10-4-5-13-27(22)36(30)18-19-37-31(38)24-11-2-3-12-25(24)32(37)39/h2-5,7,9-13,15-17,28H,6,8,14,18-20H2,1H3/t28-/m0/s1
InChIKeyGJIDOKDKTJPHIP-NDEPHWFRSA-N
MW515.62 g/mol
LogP5.39
Rot. Bonds6

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

2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione (PubChem CID 59176593) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione
PubChem CID59176593
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione
SMILESCN(Cc1nccc2c3ccccc3n(CCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C32H29N5O2/c1-35(28-14-6-8-21-9-7-16-34-29(21)28)20-26-30-23(15-17-33-26)22-10-4-5-13-27(22)36(30)18-19-37-31(38)24-11-2-3-12-25(24)32(37)39/h2-5,7,9-13,15-17,28H,6,8,14,18-20H2,1H3/t28-/m0/s1
InChIKeyGJIDOKDKTJPHIP-NDEPHWFRSA-N
XLogP5.39
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione (CID 59176593) is 2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione is CN(Cc1nccc2c3ccccc3n(CCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21.
What is the InChIKey of 2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione?
The InChIKey is GJIDOKDKTJPHIP-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-35(28-14-6-8-21-9-7-16-34-29(21)28)20-26-30-23(15-17-33-26)22-10-4-5-13-27(22)36(30)18-19-37-31(38)24-11-2-3-12-25(24)32(37)39/h2-5,7,9-13,15-17,28H,6,8,14,18-20H2,1H3/t28-/m0/s1.
What are the key properties of 2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione?
2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione has a molecular weight of 515.62 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 59176593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).