9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid

C25H23N3O4 — CID 57455575

IUPAC9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
SMILESCN(C)CCNC(=O)c1cccc(-c2ccc3c(C(=O)O)cc4cc[nH]c(=O)c4c3c2)c1
InChIInChI=1S/C25H23N3O4/c1-28(2)11-10-27-23(29)18-5-3-4-15(12-18)16-6-7-19-20(13-16)22-17(8-9-26-24(22)30)14-21(19)25(31)32/h3-9,12-14H,10-11H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyZCQGHUFYCMYKFG-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.34
Rot. Bonds6

About 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid

9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid (PubChem CID 57455575) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
PubChem CID57455575
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
SMILESCN(C)CCNC(=O)c1cccc(-c2ccc3c(C(=O)O)cc4cc[nH]c(=O)c4c3c2)c1
InChIInChI=1S/C25H23N3O4/c1-28(2)11-10-27-23(29)18-5-3-4-15(12-18)16-6-7-19-20(13-16)22-17(8-9-26-24(22)30)14-21(19)25(31)32/h3-9,12-14H,10-11H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyZCQGHUFYCMYKFG-UHFFFAOYSA-N
XLogP3.34
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
CID 87765169
methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate
CID 57455514
N-[2-(dimethylamino)ethyl]-3-(3-ethylphenyl)benzamide
CID 70827081
N-[2-(dimethylamino)ethyl]-6-oxo-5-phenyl-1H-pyridine-3-carboxamide
CID 110683760
N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide
CID 123827591
N-[2-(dimethylamino)ethyl]-3-methylsulfanylbenzamide
CID 67490104
3-[6-amino-5-(4-phenylphenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 25106863
N-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-phenylbenzamide
CID 70144629
N-[3-(dimethylamino)propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 57483005
3-[benzyl(methyl)amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 110355481
N-[2-(dimethylamino)ethyl]-3-[6-[4-hydroxy-3-(methylamino)phenyl]pyrazin-2-yl]benzamide
CID 144980314
1-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylic acid
CID 70113697

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The IUPAC name of 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid (CID 57455575) is 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The canonical SMILES for 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid is CN(C)CCNC(=O)c1cccc(-c2ccc3c(C(=O)O)cc4cc[nH]c(=O)c4c3c2)c1.
What is the InChIKey of 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The InChIKey is ZCQGHUFYCMYKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-28(2)11-10-27-23(29)18-5-3-4-15(12-18)16-6-7-19-20(13-16)22-17(8-9-26-24(22)30)14-21(19)25(31)32/h3-9,12-14H,10-11H2,1-2H3,(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 57455575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).