methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C25H31N3O5S — CID 71709271

IUPACmethyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2nc(C(=O)OC)c(C(C)C)s2)C12CCCC2
InChIInChI=1S/C25H31N3O5S/c1-15(2)20-19(23(31)33-4)26-24(34-20)27-21(29)18-16-9-5-6-10-17(16)22(30)28(13-14-32-3)25(18)11-7-8-12-25/h5-6,9-10,15,18H,7-8,11-14H2,1-4H3,(H,26,27,29)
InChIKeyPZQBEKYBPFPFKU-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.19
Rot. Bonds7

About methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 71709271) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID71709271
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Namemethyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2nc(C(=O)OC)c(C(C)C)s2)C12CCCC2
InChIInChI=1S/C25H31N3O5S/c1-15(2)20-19(23(31)33-4)26-24(34-20)27-21(29)18-16-9-5-6-10-17(16)22(30)28(13-14-32-3)25(18)11-7-8-12-25/h5-6,9-10,15,18H,7-8,11-14H2,1-4H3,(H,26,27,29)
InChIKeyPZQBEKYBPFPFKU-UHFFFAOYSA-N
XLogP4.19
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-(6-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)hexanamido)-4-methylthiazole-5-carboxylate
CID 3151879
2-[2-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 2929913
Ethyl 4-methyl-2-[[2-[(4-morpholin-4-ylbenzoyl)amino]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 90655326
Ethyl 4-methyl-2-[3-[(2-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate
CID 26705979
Methyl 2-[[2-(5-methyl-6-oxopyrimidin-1-yl)acetyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
CID 178293003
methyl 2-[[2-(4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
CID 178319588
2'-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1'-oxo-1',4'-dihydro-2'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
CID 45370813
N-(4,5-dimethylthiazol-2-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
CID 45371455
N-(4,5-dimethylthiazol-2-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
CID 51043156
N-(4-ethyl-5-methylthiazol-2-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
CID 51054817
N-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
CID 60175017
ethyl 2-(4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanamido)-4-methylthiazole-5-carboxylate
CID 2926780

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 71709271) is methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COCCN1C(=O)c2ccccc2C(C(=O)Nc2nc(C(=O)OC)c(C(C)C)s2)C12CCCC2.
What is the InChIKey of methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is PZQBEKYBPFPFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-15(2)20-19(23(31)33-4)26-24(34-20)27-21(29)18-16-9-5-6-10-17(16)22(30)28(13-14-32-3)25(18)11-7-8-12-25/h5-6,9-10,15,18H,7-8,11-14H2,1-4H3,(H,26,27,29).
What are the key properties of methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71709271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).