[1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate

C31H29N3O7S — CID 155425442

IUPAC[1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate
SMILESO=C(NC1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)c4ccccc4)ccc23)C12CC2)OCc1ccccc1
InChIInChI=1S/C31H29N3O7S/c35-28-25-12-7-13-26(24(25)14-18-33(28)21-41-29(36)23-10-5-2-6-11-23)42(38,39)34-19-15-27(31(34)16-17-31)32-30(37)40-20-22-8-3-1-4-9-22/h1-14,18,27H,15-17,19-21H2,(H,32,37)
InChIKeyYIRYGWWGMXADNN-UHFFFAOYSA-N
MW587.65 g/mol
LogP4.04
Rot. Bonds8

About [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate

[1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate (PubChem CID 155425442) has the molecular formula C31H29N3O7S and a molecular weight of 587.65 g/mol. Its IUPAC name is [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate
PubChem CID155425442
Molecular FormulaC31H29N3O7S
Molecular Weight587.65 g/mol
Exact Mass587.17
IUPAC Name[1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate
SMILESO=C(NC1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)c4ccccc4)ccc23)C12CC2)OCc1ccccc1
InChIInChI=1S/C31H29N3O7S/c35-28-25-12-7-13-26(24(25)14-18-33(28)21-41-29(36)23-10-5-2-6-11-23)42(38,39)34-19-15-27(31(34)16-17-31)32-30(37)40-20-22-8-3-1-4-9-22/h1-14,18,27H,15-17,19-21H2,(H,32,37)
InChIKeyYIRYGWWGMXADNN-UHFFFAOYSA-N
XLogP4.04
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate with MolForge

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Related Compounds

benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate
CID 155425020
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425307
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate
CID 155425213
5-oxo-7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptane-4-carboxylic acid
CID 126640135
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate
CID 155425413
benzyl benzoate
CID 2345
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 144953257
benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate
CID 155145583
[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate
CID 167038033
benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
CID 153296021
benzyl 4-[[(5-methyl-4,5-dihydroimidazole-1-carbonyl)amino]methyl]benzoate
CID 142100818

Frequently Asked Questions

What is the IUPAC name of [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate?
The IUPAC name of [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate (CID 155425442) is [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate.
What is the SMILES notation for [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate?
The canonical SMILES for [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate is O=C(NC1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)c4ccccc4)ccc23)C12CC2)OCc1ccccc1.
What is the InChIKey of [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate?
The InChIKey is YIRYGWWGMXADNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S/c35-28-25-12-7-13-26(24(25)14-18-33(28)21-41-29(36)23-10-5-2-6-11-23)42(38,39)34-19-15-27(31(34)16-17-31)32-30(37)40-20-22-8-3-1-4-9-22/h1-14,18,27H,15-17,19-21H2,(H,32,37).
What are the key properties of [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate?
[1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate has a molecular weight of 587.65 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate is sourced from PubChem (CID 155425442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).