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

C21H22N4O4S — CID 171839441

IUPAC4-[[(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
SMILESCc1cc([C@@H](C)Nc2csnc2C(=O)O)c2nc3n(c(=O)c2c1)CC[C@]31CCOC1
InChIInChI=1S/C21H22N4O4S/c1-11-7-13(12(2)22-15-9-30-24-17(15)19(27)28)16-14(8-11)18(26)25-5-3-21(20(25)23-16)4-6-29-10-21/h7-9,12,22H,3-6,10H2,1-2H3,(H,27,28)/t12-,21-/m1/s1
InChIKeyJSWNVLCYYAHCFF-XUSGNXJCSA-N
MW426.50 g/mol
LogP3.09
Rot. Bonds4

About 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

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 (PubChem CID 171839441) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID171839441
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name4-[[(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
SMILESCc1cc([C@@H](C)Nc2csnc2C(=O)O)c2nc3n(c(=O)c2c1)CC[C@]31CCOC1
InChIInChI=1S/C21H22N4O4S/c1-11-7-13(12(2)22-15-9-30-24-17(15)19(27)28)16-14(8-11)18(26)25-5-3-21(20(25)23-16)4-6-29-10-21/h7-9,12,22H,3-6,10H2,1-2H3,(H,27,28)/t12-,21-/m1/s1
InChIKeyJSWNVLCYYAHCFF-XUSGNXJCSA-N
XLogP3.09
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate
CID 171839381
(3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one
CID 171839328
2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 171839401
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)-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
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
3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 171839068
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclopentane]-5-yl)ethyl]propane-2-sulfinamide
CID 177369948
6-chloro-3-[[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155014
1',1'-difluoro-7-methyl-5-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-cyclobutane]-9-one
CID 171839437
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864357

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([C@@H](C)Nc2csnc2C(=O)O)c2nc3n(c(=O)c2c1)CC[C@]31CCOC1.
What is the InChIKey of 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?
The InChIKey is JSWNVLCYYAHCFF-XUSGNXJCSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-11-7-13(12(2)22-15-9-30-24-17(15)19(27)28)16-14(8-11)18(26)25-5-3-21(20(25)23-16)4-6-29-10-21/h7-9,12,22H,3-6,10H2,1-2H3,(H,27,28)/t12-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 426.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171839441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).