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

C28H28N4O4 — CID 170438255

IUPAC2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCOc1ccc2c(c1)CN(c1nc3c(CCNc4ccccc4C(=O)O)cc(C)cc3c(=O)n1C)C2
InChIInChI=1S/C28H28N4O4/c1-17-12-18(10-11-29-24-7-5-4-6-22(24)27(34)35)25-23(13-17)26(33)31(2)28(30-25)32-15-19-8-9-21(36-3)14-20(19)16-32/h4-9,12-14,29H,10-11,15-16H2,1-3H3,(H,34,35)
InChIKeyUFRRCQVAGSBZPC-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.12
Rot. Bonds7

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

2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 170438255) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
PubChem CID170438255
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCOc1ccc2c(c1)CN(c1nc3c(CCNc4ccccc4C(=O)O)cc(C)cc3c(=O)n1C)C2
InChIInChI=1S/C28H28N4O4/c1-17-12-18(10-11-29-24-7-5-4-6-22(24)27(34)35)25-23(13-17)26(33)31(2)28(30-25)32-15-19-8-9-21(36-3)14-20(19)16-32/h4-9,12-14,29H,10-11,15-16H2,1-3H3,(H,34,35)
InChIKeyUFRRCQVAGSBZPC-UHFFFAOYSA-N
XLogP4.12
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753384
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-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212634
2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166772906
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212562
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-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166772953
2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171530440
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
CID 166772869
8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-methoxy-3-methylquinazolin-4-one
CID 169212560

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 170438255) is 2-[2-[2-(5-methoxy-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-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is COc1ccc2c(c1)CN(c1nc3c(CCNc4ccccc4C(=O)O)cc(C)cc3c(=O)n1C)C2.
What is the InChIKey of 2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The InChIKey is UFRRCQVAGSBZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-17-12-18(10-11-29-24-7-5-4-6-22(24)27(34)35)25-23(13-17)26(33)31(2)28(30-25)32-15-19-8-9-21(36-3)14-20(19)16-32/h4-9,12-14,29H,10-11,15-16H2,1-3H3,(H,34,35).
What are the key properties of 2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 484.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170438255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).