5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine

C21H32N4O2S — CID 70194391

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine
SMILESCCCCCCNc1ncc(C)c2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIInChI=1S/C21H32N4O2S/c1-3-4-5-6-12-23-21-18-9-7-10-19(20(18)17(2)16-24-21)28(26,27)25-14-8-11-22-13-15-25/h7,9-10,16,22H,3-6,8,11-15H2,1-2H3,(H,23,24)
InChIKeyWQHBNCRYXDMQOG-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.52
Rot. Bonds8

About 5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine

5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine (PubChem CID 70194391) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine
PubChem CID70194391
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine
SMILESCCCCCCNc1ncc(C)c2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIInChI=1S/C21H32N4O2S/c1-3-4-5-6-12-23-21-18-9-7-10-19(20(18)17(2)16-24-21)28(26,27)25-14-8-11-22-13-15-25/h7,9-10,16,22H,3-6,8,11-15H2,1-2H3,(H,23,24)
InChIKeyWQHBNCRYXDMQOG-UHFFFAOYSA-N
XLogP3.52
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine (CID 70194391) is 5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine is CCCCCCNc1ncc(C)c2c(S(=O)(=O)N3CCCNCC3)cccc12.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine?
The InChIKey is WQHBNCRYXDMQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-3-4-5-6-12-23-21-18-9-7-10-19(20(18)17(2)16-24-21)28(26,27)25-14-8-11-22-13-15-25/h7,9-10,16,22H,3-6,8,11-15H2,1-2H3,(H,23,24).
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine?
5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine has a molecular weight of 404.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine is sourced from PubChem (CID 70194391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).