2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

C28H25N5O3 — CID 170438227

IUPAC2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(CCNc2ccccc2C(=O)O)c2nc(N3Cc4ccc(C#N)cc4C3)n(C)c(=O)c2c1
InChIInChI=1S/C28H25N5O3/c1-17-11-19(9-10-30-24-6-4-3-5-22(24)27(35)36)25-23(12-17)26(34)32(2)28(31-25)33-15-20-8-7-18(14-29)13-21(20)16-33/h3-8,11-13,30H,9-10,15-16H2,1-2H3,(H,35,36)
InChIKeyXFQVZWDBIDYTAX-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.99
Rot. Bonds6

About 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 170438227) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
PubChem CID170438227
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(CCNc2ccccc2C(=O)O)c2nc(N3Cc4ccc(C#N)cc4C3)n(C)c(=O)c2c1
InChIInChI=1S/C28H25N5O3/c1-17-11-19(9-10-30-24-6-4-3-5-22(24)27(35)36)25-23(12-17)26(34)32(2)28(31-25)33-15-20-8-7-18(14-29)13-21(20)16-33/h3-8,11-13,30H,9-10,15-16H2,1-2H3,(H,35,36)
InChIKeyXFQVZWDBIDYTAX-UHFFFAOYSA-N
XLogP3.99
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170438255
2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212634
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166772906
2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
CID 176692804
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[1-[3,6-dimethyl-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753923
2-[1-[2-[(1S,5R)-6-(dimethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170170041
2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one
CID 169212687

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 170438227) is 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is Cc1cc(CCNc2ccccc2C(=O)O)c2nc(N3Cc4ccc(C#N)cc4C3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The InChIKey is XFQVZWDBIDYTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-17-11-19(9-10-30-24-6-4-3-5-22(24)27(35)36)25-23(12-17)26(34)32(2)28(31-25)33-15-20-8-7-18(14-29)13-21(20)16-33/h3-8,11-13,30H,9-10,15-16H2,1-2H3,(H,35,36).
What are the key properties of 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 479.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170438227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).