4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

C29H26N4O4 — CID 51808630

IUPAC4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3ccc(N4C(=O)[C@H]5Cc6ccccc6CN5C4=O)cc3)c2c1
InChIInChI=1S/C29H26N4O4/c1-37-23-10-11-25-24(15-23)20(16-31-25)12-13-30-27(34)18-6-8-22(9-7-18)33-28(35)26-14-19-4-2-3-5-21(19)17-32(26)29(33)36/h2-11,15-16,26,31H,12-14,17H2,1H3,(H,30,34)/t26-/m1/s1
InChIKeyWAYRATFXCSEZFL-AREMUKBSSA-N
MW494.55 g/mol
LogP4.04
Rot. Bonds6

About 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide (PubChem CID 51808630) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
PubChem CID51808630
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3ccc(N4C(=O)[C@H]5Cc6ccccc6CN5C4=O)cc3)c2c1
InChIInChI=1S/C29H26N4O4/c1-37-23-10-11-25-24(15-23)20(16-31-25)12-13-30-27(34)18-6-8-22(9-7-18)33-28(35)26-14-19-4-2-3-5-21(19)17-32(26)29(33)36/h2-11,15-16,26,31H,12-14,17H2,1H3,(H,30,34)/t26-/m1/s1
InChIKeyWAYRATFXCSEZFL-AREMUKBSSA-N
XLogP4.04
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide with MolForge

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Related Compounds

2-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131910708
[4-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 2987344
3,4-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 2988177
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 16649057
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[(3-methoxy-N-methylanilino)methyl]benzamide
CID 129111079
ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27892820
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 75491978
4-(1-acetyl-2,3-dihydroindol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 53010729
1-(4-fluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 4874251
(3R)-1-(4-fluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7335759
4-[(3-chloro-N-methylanilino)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 129111066
4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid
CID 7082297

Frequently Asked Questions

What is the IUPAC name of 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide?
The IUPAC name of 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide (CID 51808630) is 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide is COc1ccc2[nH]cc(CCNC(=O)c3ccc(N4C(=O)[C@H]5Cc6ccccc6CN5C4=O)cc3)c2c1.
What is the InChIKey of 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide?
The InChIKey is WAYRATFXCSEZFL-AREMUKBSSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-37-23-10-11-25-24(15-23)20(16-31-25)12-13-30-27(34)18-6-8-22(9-7-18)33-28(35)26-14-19-4-2-3-5-21(19)17-32(26)29(33)36/h2-11,15-16,26,31H,12-14,17H2,1H3,(H,30,34)/t26-/m1/s1.
What are the key properties of 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide?
4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide has a molecular weight of 494.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 51808630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).