2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid

C28H27N5O3 — CID 171520604

IUPAC2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)O)c2nc(-c3ccc4c(c3)c(C)nn4C)n(C)c(=O)c2c1
InChIInChI=1S/C28H27N5O3/c1-15-12-21(16(2)29-23-9-7-6-8-19(23)28(35)36)25-22(13-15)27(34)32(4)26(30-25)18-10-11-24-20(14-18)17(3)31-33(24)5/h6-14,16,29H,1-5H3,(H,35,36)/t16-/m0/s1
InChIKeyARJJRAWVMBEJKV-INIZCTEOSA-N
MW481.56 g/mol
LogP4.98
Rot. Bonds5

About 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid

2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid (PubChem CID 171520604) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
PubChem CID171520604
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)O)c2nc(-c3ccc4c(c3)c(C)nn4C)n(C)c(=O)c2c1
InChIInChI=1S/C28H27N5O3/c1-15-12-21(16(2)29-23-9-7-6-8-19(23)28(35)36)25-22(13-15)27(34)32(4)26(30-25)18-10-11-24-20(14-18)17(3)31-33(24)5/h6-14,16,29H,1-5H3,(H,35,36)/t16-/m0/s1
InChIKeyARJJRAWVMBEJKV-INIZCTEOSA-N
XLogP4.98
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864236
2-[[(1R)-1-[3,6-dimethyl-2-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864526
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
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-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
2-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864880
tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171520556
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-[3,6-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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid (CID 171520604) is 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@H](C)Nc2ccccc2C(=O)O)c2nc(-c3ccc4c(c3)c(C)nn4C)n(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid?
The InChIKey is ARJJRAWVMBEJKV-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-15-12-21(16(2)29-23-9-7-6-8-19(23)28(35)36)25-22(13-15)27(34)32(4)26(30-25)18-10-11-24-20(14-18)17(3)31-33(24)5/h6-14,16,29H,1-5H3,(H,35,36)/t16-/m0/s1.
What are the key properties of 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid?
2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid has a molecular weight of 481.56 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 171520604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).