4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid

C25H20ClN3O4 — CID 22401332

IUPAC4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid
SMILESCn1c(CNC(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C25H20ClN3O4/c1-29-21(14-27-25(33)28-18-10-7-16(8-11-18)24(31)32)22(15-5-3-2-4-6-15)20-13-17(26)9-12-19(20)23(29)30/h2-13H,14H2,1H3,(H,31,32)(H2,27,28,33)
InChIKeyCOJOLBNTLSYUEZ-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.88
Rot. Bonds5

About 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid

4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 22401332) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID22401332
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid
SMILESCn1c(CNC(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C25H20ClN3O4/c1-29-21(14-27-25(33)28-18-10-7-16(8-11-18)24(31)32)22(15-5-3-2-4-6-15)20-13-17(26)9-12-19(20)23(29)30/h2-13H,14H2,1H3,(H,31,32)(H2,27,28,33)
InChIKeyCOJOLBNTLSYUEZ-UHFFFAOYSA-N
XLogP4.88
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid with MolForge

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Related Compounds

1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride
CID 22401309
methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate
CID 22401318
1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-(ethylaminomethyl)phenyl]urea;hydrochloride
CID 22401311
1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea
CID 22401320
1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea
CID 139653196
1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[3-(dimethylamino)propyl]phenyl]urea
CID 22401371
1-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-(3-methylphenyl)urea
CID 15337407
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
1-(4-chlorophenyl)-3-[(3-methyl-4-oxoquinazolin-2-yl)methyl]urea
CID 110352028
4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid
CID 129118450
4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
CID 69155574
N-(6-chloro-1-methyl-2-oxo-4-phenylquinolin-3-yl)acetamide
CID 11727151

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid (CID 22401332) is 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid is Cn1c(CNC(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is COJOLBNTLSYUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-29-21(14-27-25(33)28-18-10-7-16(8-11-18)24(31)32)22(15-5-3-2-4-6-15)20-13-17(26)9-12-19(20)23(29)30/h2-13H,14H2,1H3,(H,31,32)(H2,27,28,33).
What are the key properties of 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid?
4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 461.91 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 22401332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).