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

C15H19N3O2S — CID 3064774

IUPAC5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESCC1CN(S(=O)(=O)c2cccc3cnccc23)CCCN1
InChIInChI=1S/C15H19N3O2S/c1-12-11-18(9-3-7-17-12)21(19,20)15-5-2-4-13-10-16-8-6-14(13)15/h2,4-6,8,10,12,17H,3,7,9,11H2,1H3
InChIKeyPDDYZDBYVDJCNL-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.61
Rot. Bonds2

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

5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline (PubChem CID 3064774) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline.

Molecular Properties

Compound Name5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
PubChem CID3064774
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESCC1CN(S(=O)(=O)c2cccc3cnccc23)CCCN1
InChIInChI=1S/C15H19N3O2S/c1-12-11-18(9-3-7-17-12)21(19,20)15-5-2-4-13-10-16-8-6-14(13)15/h2,4-6,8,10,12,17H,3,7,9,11H2,1H3
InChIKeyPDDYZDBYVDJCNL-UHFFFAOYSA-N
XLogP1.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The IUPAC name of 5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline (CID 3064774) is 5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline.
What is the SMILES notation for 5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The canonical SMILES for 5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline is CC1CN(S(=O)(=O)c2cccc3cnccc23)CCCN1.
What is the InChIKey of 5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The InChIKey is PDDYZDBYVDJCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-12-11-18(9-3-7-17-12)21(19,20)15-5-2-4-13-10-16-8-6-14(13)15/h2,4-6,8,10,12,17H,3,7,9,11H2,1H3.
What are the key properties of 5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline has a molecular weight of 305.40 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline is sourced from PubChem (CID 3064774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).