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

C25H23N3O4 — CID 87765169

IUPAC9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
SMILESCN(C)CCNC(=O)c1cccc(-c2ccc3c(C(=O)O)cc4cc(=O)[nH]cc4c3c2)c1
InChIInChI=1S/C25H23N3O4/c1-28(2)9-8-26-24(30)17-5-3-4-15(10-17)16-6-7-19-20(11-16)22-14-27-23(29)13-18(22)12-21(19)25(31)32/h3-7,10-14H,8-9H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyJPUDXZOOYDNWFZ-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.34
Rot. Bonds6

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

9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid (PubChem CID 87765169) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
PubChem CID87765169
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
SMILESCN(C)CCNC(=O)c1cccc(-c2ccc3c(C(=O)O)cc4cc(=O)[nH]cc4c3c2)c1
InChIInChI=1S/C25H23N3O4/c1-28(2)9-8-26-24(30)17-5-3-4-15(10-17)16-6-7-19-20(11-16)22-14-27-23(29)13-18(22)12-21(19)25(31)32/h3-7,10-14H,8-9H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyJPUDXZOOYDNWFZ-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

RU85053
CID 447524
2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 823506
3-[(2r)-2-{[(2r)-2-Amino-2-Phenylacetyl]amino}-2-(Dihydroxyboranyl)ethyl]benzoic Acid
CID 71562534
4-[[(4-Phenylbenzoyl)amino]methyl]benzoic acid
CID 17171912
4-((4-tert-Butylbenzamido)methyl)benzoic acid
CID 17360242
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride
CID 56666272
2-[4-[[(3,5-Dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773650
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095663
(E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 135304832
2-[4-[(Pentanoylamino)methyl]phenyl]benzoic acid
CID 144527428
3-[4-(2-Acetamidoethyl)phenyl]benzoic acid
CID 131955102
6-[2-(Hydroxymethyl)phenyl]isoquinolin-1(2h)-One
CID 53393807

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The IUPAC name of 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid (CID 87765169) is 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The canonical SMILES for 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid is CN(C)CCNC(=O)c1cccc(-c2ccc3c(C(=O)O)cc4cc(=O)[nH]cc4c3c2)c1.
What is the InChIKey of 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The InChIKey is JPUDXZOOYDNWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-28(2)9-8-26-24(30)17-5-3-4-15(10-17)16-6-7-19-20(11-16)22-14-27-23(29)13-18(22)12-21(19)25(31)32/h3-7,10-14H,8-9H2,1-2H3,(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-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]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 87765169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).