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

C19H25N3O6S — CID 144953254

IUPAC[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCn1ccc2c(S(=O)(=O)N3CCCNCC3)cccc2c1=O
InChIInChI=1S/C19H25N3O6S/c1-14(2)28-19(24)27-13-21-11-7-15-16(18(21)23)5-3-6-17(15)29(25,26)22-10-4-8-20-9-12-22/h3,5-7,11,14,20H,4,8-10,12-13H2,1-2H3
InChIKeyQXGXTNAFOBCNGL-UHFFFAOYSA-N
MW423.49 g/mol
LogP1.50
Rot. Bonds5

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

[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate (PubChem CID 144953254) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate
PubChem CID144953254
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCn1ccc2c(S(=O)(=O)N3CCCNCC3)cccc2c1=O
InChIInChI=1S/C19H25N3O6S/c1-14(2)28-19(24)27-13-21-11-7-15-16(18(21)23)5-3-6-17(15)29(25,26)22-10-4-8-20-9-12-22/h3,5-7,11,14,20H,4,8-10,12-13H2,1-2H3
InChIKeyQXGXTNAFOBCNGL-UHFFFAOYSA-N
XLogP1.50
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 144953257
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-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 155425211
[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-(2,3-dichlorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963200
1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 158195809

Frequently Asked Questions

What is the IUPAC name of [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate?
The IUPAC name of [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate (CID 144953254) is [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate.
What is the SMILES notation for [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate?
The canonical SMILES for [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate is CC(C)OC(=O)OCn1ccc2c(S(=O)(=O)N3CCCNCC3)cccc2c1=O.
What is the InChIKey of [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate?
The InChIKey is QXGXTNAFOBCNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-14(2)28-19(24)27-13-21-11-7-15-16(18(21)23)5-3-6-17(15)29(25,26)22-10-4-8-20-9-12-22/h3,5-7,11,14,20H,4,8-10,12-13H2,1-2H3.
What are the key properties of [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate?
[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate has a molecular weight of 423.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate is sourced from PubChem (CID 144953254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).