4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline

C16H21N3O2S — CID 22121952

IUPAC4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESCc1cncc2cccc(S(=O)(=O)N3CCCNC(C)C3)c12
InChIInChI=1S/C16H21N3O2S/c1-12-9-17-10-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-18-13(2)11-19/h3,5-6,9-10,13,18H,4,7-8,11H2,1-2H3
InChIKeyXFCOCAFAVAOSRU-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.92
Rot. Bonds2

About 4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline

4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline (PubChem CID 22121952) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline.

Molecular Properties

Compound Name4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
PubChem CID22121952
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESCc1cncc2cccc(S(=O)(=O)N3CCCNC(C)C3)c12
InChIInChI=1S/C16H21N3O2S/c1-12-9-17-10-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-18-13(2)11-19/h3,5-6,9-10,13,18H,4,7-8,11H2,1-2H3
InChIKeyXFCOCAFAVAOSRU-UHFFFAOYSA-N
XLogP1.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
CID 22121915
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959
5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline
CID 70272422
5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid
CID 174695870
6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 118488007
5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol
CID 101349747
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 71609540
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
CID 67524094
5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline
CID 141413494
bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
CID 172708331
N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
CID 71030947

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The IUPAC name of 4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline (CID 22121952) is 4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline.
What is the SMILES notation for 4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The canonical SMILES for 4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline is Cc1cncc2cccc(S(=O)(=O)N3CCCNC(C)C3)c12.
What is the InChIKey of 4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The InChIKey is XFCOCAFAVAOSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-9-17-10-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-18-13(2)11-19/h3,5-6,9-10,13,18H,4,7-8,11H2,1-2H3.
What are the key properties of 4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline has a molecular weight of 319.43 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline is sourced from PubChem (CID 22121952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).