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

C28H32N4O4 — CID 176864526

IUPAC2-[[(1R)-1-[3,6-dimethyl-2-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3=CCN(C(=O)C(C)C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C28H32N4O4/c1-16(2)26(33)32-12-10-19(11-13-32)25-30-24-21(14-17(3)15-22(24)27(34)31(25)5)18(4)29-23-9-7-6-8-20(23)28(35)36/h6-10,14-16,18,29H,11-13H2,1-5H3,(H,35,36)/t18-/m1/s1
InChIKeyNVQHAVQUYNGYFG-GOSISDBHSA-N
MW488.59 g/mol
LogP4.38
Rot. Bonds6

About 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

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 (PubChem CID 176864526) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(1R)-1-[3,6-dimethyl-2-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
PubChem CID176864526
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name2-[[(1R)-1-[3,6-dimethyl-2-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3=CCN(C(=O)C(C)C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C28H32N4O4/c1-16(2)26(33)32-12-10-19(11-13-32)25-30-24-21(14-17(3)15-22(24)27(34)31(25)5)18(4)29-23-9-7-6-8-20(23)28(35)36/h6-10,14-16,18,29H,11-13H2,1-5H3,(H,35,36)/t18-/m1/s1
InChIKeyNVQHAVQUYNGYFG-GOSISDBHSA-N
XLogP4.38
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 171520604
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-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
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-[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-[[(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-[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-[[(1R)-1-[3,6-dimethyl-2-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3=CCN(C(=O)C(C)C)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 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?
The InChIKey is NVQHAVQUYNGYFG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-16(2)26(33)32-12-10-19(11-13-32)25-30-24-21(14-17(3)15-22(24)27(34)31(25)5)18(4)29-23-9-7-6-8-20(23)28(35)36/h6-10,14-16,18,29H,11-13H2,1-5H3,(H,35,36)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.59 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176864526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).