5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

C18H23N3O2S — CID 166930531

IUPAC5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILESC[C@]1(C2CC2)CNCCCN1S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C18H23N3O2S/c1-18(15-6-7-15)13-20-9-3-11-21(18)24(22,23)17-5-2-4-14-12-19-10-8-16(14)17/h2,4-5,8,10,12,15,20H,3,6-7,9,11,13H2,1H3/t18-/m1/s1
InChIKeyXAGUNACVIRKWHL-GOSISDBHSA-N
MW345.47 g/mol
LogP2.39
Rot. Bonds3

About 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline (PubChem CID 166930531) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline.

Molecular Properties

Compound Name5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
PubChem CID166930531
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILESC[C@]1(C2CC2)CNCCCN1S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C18H23N3O2S/c1-18(15-6-7-15)13-20-9-3-11-21(18)24(22,23)17-5-2-4-14-12-19-10-8-16(14)17/h2,4-5,8,10,12,15,20H,3,6-7,9,11,13H2,1H3/t18-/m1/s1
InChIKeyXAGUNACVIRKWHL-GOSISDBHSA-N
XLogP2.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline with MolForge

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Related Compounds

1-isoquinolin-5-ylsulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779179
5-(2,6-dimethylpiperazin-1-yl)sulfonylisoquinoline
CID 63909819
5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline
CID 80668661
1,4-diazepane;isoquinoline-5-sulfonyl chloride
CID 175135065
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
CID 80676002
N-methyl-N-piperidin-4-ylisoquinoline-5-sulfonamide
CID 43606886
1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde
CID 63844332
N-(4-methylpiperidin-4-yl)isoquinoline-5-sulfonamide
CID 114696825
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine
CID 154782948
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The IUPAC name of 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline (CID 166930531) is 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline.
What is the SMILES notation for 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The canonical SMILES for 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline is C[C@]1(C2CC2)CNCCCN1S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The InChIKey is XAGUNACVIRKWHL-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-18(15-6-7-15)13-20-9-3-11-21(18)24(22,23)17-5-2-4-14-12-19-10-8-16(14)17/h2,4-5,8,10,12,15,20H,3,6-7,9,11,13H2,1H3/t18-/m1/s1.
What are the key properties of 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline has a molecular weight of 345.47 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline is sourced from PubChem (CID 166930531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).