5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline

C15H18N4O4S — CID 36657808

IUPAC5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
SMILESCS(=O)(=O)N1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C15H18N4O4S/c1-24(22,23)18-8-2-7-17(9-10-18)14-3-4-15(19(20)21)13-11-16-6-5-12(13)14/h3-6,11H,2,7-10H2,1H3
InChIKeyMXGFQDZFBQHABF-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.61
Rot. Bonds3

About 5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline

5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline (PubChem CID 36657808) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline.

Molecular Properties

Compound Name5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
PubChem CID36657808
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
SMILESCS(=O)(=O)N1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C15H18N4O4S/c1-24(22,23)18-8-2-7-17(9-10-18)14-3-4-15(19(20)21)13-11-16-6-5-12(13)14/h3-6,11H,2,7-10H2,1H3
InChIKeyMXGFQDZFBQHABF-UHFFFAOYSA-N
XLogP1.61
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline
CID 25409887
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
8-(1,4-diazepan-1-yl)-5-nitroisoquinoline
CID 103136657
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile
CID 95635155
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline?
The IUPAC name of 5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline (CID 36657808) is 5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline.
What is the SMILES notation for 5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline?
The canonical SMILES for 5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline is CS(=O)(=O)N1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of 5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline?
The InChIKey is MXGFQDZFBQHABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-24(22,23)18-8-2-7-17(9-10-18)14-3-4-15(19(20)21)13-11-16-6-5-12(13)14/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline?
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline has a molecular weight of 350.40 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline is sourced from PubChem (CID 36657808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).