[7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate

C26H20N4O4 — CID 137406231

IUPAC[7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate
SMILESO=C(OC1c2ncccc2CCC1C1c2ccccc2-c2cncn21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20N4O4/c31-26(17-7-10-18(11-8-17)30(32)33)34-25-21(12-9-16-4-3-13-28-23(16)25)24-20-6-2-1-5-19(20)22-14-27-15-29(22)24/h1-8,10-11,13-15,21,24-25H,9,12H2
InChIKeyFSNDMRWGZYDTBQ-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.92
Rot. Bonds4

About [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate

[7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate (PubChem CID 137406231) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate
PubChem CID137406231
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name[7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate
SMILESO=C(OC1c2ncccc2CCC1C1c2ccccc2-c2cncn21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20N4O4/c31-26(17-7-10-18(11-8-17)30(32)33)34-25-21(12-9-16-4-3-13-28-23(16)25)24-20-6-2-1-5-19(20)22-14-27-15-29(22)24/h1-8,10-11,13-15,21,24-25H,9,12H2
InChIKeyFSNDMRWGZYDTBQ-UHFFFAOYSA-N
XLogP4.92
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate with MolForge

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Related Compounds

7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-ol
CID 129296165
(7R,8S)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-ol
CID 129296780
(7R,8R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-ol
CID 129283070
(1S,2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 129282975
(7S,8R)-8-hydroxy-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 129283109
5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 175796673
(5R)-6-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinoxalin-5-ol
CID 129296075
(5S,6S)-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroisoquinolin-5-ol
CID 129296383
(7S,8R)-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroisoquinolin-8-ol
CID 129283762
(7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile;(7S,8R)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile;(7S,8S)-8-hydroxy-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile;(7R,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile;(7S,8R)-8-hydroxy-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile;(7R,8R)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile;(7R,8S)-8-hydroxy-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile;(7R,8R)-8-hydroxy-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 159189705
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 129283232

Frequently Asked Questions

What is the IUPAC name of [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate?
The IUPAC name of [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate (CID 137406231) is [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate.
What is the SMILES notation for [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate?
The canonical SMILES for [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate is O=C(OC1c2ncccc2CCC1C1c2ccccc2-c2cncn21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate?
The InChIKey is FSNDMRWGZYDTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c31-26(17-7-10-18(11-8-17)30(32)33)34-25-21(12-9-16-4-3-13-28-23(16)25)24-20-6-2-1-5-19(20)22-14-27-15-29(22)24/h1-8,10-11,13-15,21,24-25H,9,12H2.
What are the key properties of [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate?
[7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate has a molecular weight of 452.47 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-yl] 4-nitrobenzoate is sourced from PubChem (CID 137406231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).