[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate

C20H27N3O5S — CID 144953257

IUPAC[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(S(=O)(=O)N3CCCNCC3)cccc2c1=O
InChIInChI=1S/C20H27N3O5S/c1-20(2,3)19(25)28-14-22-12-8-15-16(18(22)24)6-4-7-17(15)29(26,27)23-11-5-9-21-10-13-23/h4,6-8,12,21H,5,9-11,13-14H2,1-3H3
InChIKeyJXTXSURFMBEJMS-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.53
Rot. Bonds4

About [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate

[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 144953257) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID144953257
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(S(=O)(=O)N3CCCNCC3)cccc2c1=O
InChIInChI=1S/C20H27N3O5S/c1-20(2,3)19(25)28-14-22-12-8-15-16(18(22)24)6-4-7-17(15)29(26,27)23-11-5-9-21-10-13-23/h4,6-8,12,21H,5,9-11,13-14H2,1-3H3
InChIKeyJXTXSURFMBEJMS-UHFFFAOYSA-N
XLogP1.53
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate
CID 144953254
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 155425211
2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride
CID 24757584
5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride
CID 24757586
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate
CID 155425413
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425051
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425307
1-naphthalen-1-ylsulfonylpiperazine
CID 42626101
5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride
CID 24757491
1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 158195809
2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one
CID 24757591

Frequently Asked Questions

What is the IUPAC name of [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate (CID 144953257) is [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1ccc2c(S(=O)(=O)N3CCCNCC3)cccc2c1=O.
What is the InChIKey of [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JXTXSURFMBEJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-20(2,3)19(25)28-14-22-12-8-15-16(18(22)24)6-4-7-17(15)29(26,27)23-11-5-9-21-10-13-23/h4,6-8,12,21H,5,9-11,13-14H2,1-3H3.
What are the key properties of [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate?
[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 421.52 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 144953257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).