benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate

C23H23N3O5S — CID 155425020

IUPACbenzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate
SMILESO=C(NC1CCN(S(=O)(=O)c2cccc3c(=O)[nH]ccc23)C12CC2)OCc1ccccc1
InChIInChI=1S/C23H23N3O5S/c27-21-18-7-4-8-19(17(18)9-13-24-21)32(29,30)26-14-10-20(23(26)11-12-23)25-22(28)31-15-16-5-2-1-3-6-16/h1-9,13,20H,10-12,14-15H2,(H,24,27)(H,25,28)
InChIKeyXTOQOPKLVGFUMR-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.75
Rot. Bonds5

About benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate

benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate (PubChem CID 155425020) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate
PubChem CID155425020
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Namebenzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate
SMILESO=C(NC1CCN(S(=O)(=O)c2cccc3c(=O)[nH]ccc23)C12CC2)OCc1ccccc1
InChIInChI=1S/C23H23N3O5S/c27-21-18-7-4-8-19(17(18)9-13-24-21)32(29,30)26-14-10-20(23(26)11-12-23)25-22(28)31-15-16-5-2-1-3-6-16/h1-9,13,20H,10-12,14-15H2,(H,24,27)(H,25,28)
InChIKeyXTOQOPKLVGFUMR-UHFFFAOYSA-N
XLogP2.75
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate with MolForge

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Related Compounds

[1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate
CID 155425442
5-oxo-7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptane-4-carboxylic acid
CID 126640135
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11425456
benzyl N-(1-cyclopropylsulfonylazetidin-3-yl)carbamate
CID 146024173
benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate
CID 155145583
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate?
The IUPAC name of benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate (CID 155425020) is benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate?
The canonical SMILES for benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate is O=C(NC1CCN(S(=O)(=O)c2cccc3c(=O)[nH]ccc23)C12CC2)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate?
The InChIKey is XTOQOPKLVGFUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c27-21-18-7-4-8-19(17(18)9-13-24-21)32(29,30)26-14-10-20(23(26)11-12-23)25-22(28)31-15-16-5-2-1-3-6-16/h1-9,13,20H,10-12,14-15H2,(H,24,27)(H,25,28).
What are the key properties of benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate?
benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate has a molecular weight of 453.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate is sourced from PubChem (CID 155425020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).