2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid

C28H29N5O3 — CID 176865181

IUPAC2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CN(Cc4cccnc4)C3)n(C)c(=O)c2c1
InChIInChI=1S/C28H29N5O3/c1-17-11-22(18(2)30-24-9-5-4-8-21(24)28(35)36)25-23(12-17)27(34)32(3)26(31-25)20-15-33(16-20)14-19-7-6-10-29-13-19/h4-13,18,20,30H,14-16H2,1-3H3,(H,35,36)/t18-/m1/s1
InChIKeyZCLUYFDOQFOFGM-GOSISDBHSA-N
MW483.57 g/mol
LogP4.11
Rot. Bonds7

About 2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid (PubChem CID 176865181) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid
PubChem CID176865181
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CN(Cc4cccnc4)C3)n(C)c(=O)c2c1
InChIInChI=1S/C28H29N5O3/c1-17-11-22(18(2)30-24-9-5-4-8-21(24)28(35)36)25-23(12-17)27(34)32(3)26(31-25)20-15-33(16-20)14-19-7-6-10-29-13-19/h4-13,18,20,30H,14-16H2,1-3H3,(H,35,36)/t18-/m1/s1
InChIKeyZCLUYFDOQFOFGM-GOSISDBHSA-N
XLogP4.11
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
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-(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-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
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-[3,6-dimethyl-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753923
2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 171520604
2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276610
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 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) is 2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CN(Cc4cccnc4)C3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid?
The InChIKey is ZCLUYFDOQFOFGM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-17-11-22(18(2)30-24-9-5-4-8-21(24)28(35)36)25-23(12-17)27(34)32(3)26(31-25)20-15-33(16-20)14-19-7-6-10-29-13-19/h4-13,18,20,30H,14-16H2,1-3H3,(H,35,36)/t18-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid has a molecular weight of 483.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 176865181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).