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

C27H33N3O3 — CID 171102922

IUPAC2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(C3CCC(C)(C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C27H33N3O3/c1-16-14-20(17(2)28-22-9-7-6-8-19(22)26(32)33)23-21(15-16)25(31)30(5)24(29-23)18-10-12-27(3,4)13-11-18/h6-9,14-15,17-18,28H,10-13H2,1-5H3,(H,32,33)
InChIKeyBBAYRMGUTSHELM-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.80
Rot. Bonds5

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

2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 171102922) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
PubChem CID171102922
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(C3CCC(C)(C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C27H33N3O3/c1-16-14-20(17(2)28-22-9-7-6-8-19(22)26(32)33)23-21(15-16)25(31)30(5)24(29-23)18-10-12-27(3,4)13-11-18/h6-9,14-15,17-18,28H,10-13H2,1-5H3,(H,32,33)
InChIKeyBBAYRMGUTSHELM-UHFFFAOYSA-N
XLogP5.80
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
2-[[(1R)-1-(3,7-dimethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]amino]benzoic acid
CID 171839114
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid
CID 176865181
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
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-[[(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
2-[1-[3-(4,4-dimethylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethylamino]benzoic acid
CID 170173709
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 171102922) is 2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(C3CCC(C)(C)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The InChIKey is BBAYRMGUTSHELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-16-14-20(17(2)28-22-9-7-6-8-19(22)26(32)33)23-21(15-16)25(31)30(5)24(29-23)18-10-12-27(3,4)13-11-18/h6-9,14-15,17-18,28H,10-13H2,1-5H3,(H,32,33).
What are the key properties of 2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 447.58 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 171102922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).