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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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).