2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid

C25H24F3N3O4 — CID 171839376

IUPAC2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc3n(c(=O)c2c1)[C@H](C(F)(F)F)C[C@@]31CCOC1
InChIInChI=1S/C25H24F3N3O4/c1-13-9-16(14(2)29-18-6-4-3-5-15(18)22(33)34)20-17(10-13)21(32)31-19(25(26,27)28)11-24(23(31)30-20)7-8-35-12-24/h3-6,9-10,14,19,29H,7-8,11-12H2,1-2H3,(H,33,34)/t14-,19+,24-/m1/s1
InChIKeyBLGFESJSOYPHJO-LTJBIVKBSA-N
MW487.48 g/mol
LogP4.74
Rot. Bonds4

About 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid (PubChem CID 171839376) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
PubChem CID171839376
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc3n(c(=O)c2c1)[C@H](C(F)(F)F)C[C@@]31CCOC1
InChIInChI=1S/C25H24F3N3O4/c1-13-9-16(14(2)29-18-6-4-3-5-15(18)22(33)34)20-17(10-13)21(32)31-19(25(26,27)28)11-24(23(31)30-20)7-8-35-12-24/h3-6,9-10,14,19,29H,7-8,11-12H2,1-2H3,(H,33,34)/t14-,19+,24-/m1/s1
InChIKeyBLGFESJSOYPHJO-LTJBIVKBSA-N
XLogP4.74
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[(1R,3R)-1,7-dimethyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
CID 171839259
2-[[(1R)-1-[(1S,3R)-1-ethyl-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
CID 171839130
4-[[(1R)-1-[(3R)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]thiophene-3-carboxylic acid
CID 171839321
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-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
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-[3,6-dimethyl-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753923
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
4-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]-1,2-thiazole-3-carboxylic acid
CID 171839441
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid (CID 171839376) is 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc3n(c(=O)c2c1)[C@H](C(F)(F)F)C[C@@]31CCOC1.
What is the InChIKey of 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid?
The InChIKey is BLGFESJSOYPHJO-LTJBIVKBSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-13-9-16(14(2)29-18-6-4-3-5-15(18)22(33)34)20-17(10-13)21(32)31-19(25(26,27)28)11-24(23(31)30-20)7-8-35-12-24/h3-6,9-10,14,19,29H,7-8,11-12H2,1-2H3,(H,33,34)/t14-,19+,24-/m1/s1.
What are the key properties of 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid has a molecular weight of 487.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 171839376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).