5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid

C24H27N3O6S — CID 174695870

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12
InChIInChI=1S/C15H19N3O2S.C9H8O4/c1-12-10-17-11-13-4-2-5-14(15(12)13)21(19,20)18-8-3-6-16-7-9-18;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2,4-5,10-11,16H,3,6-9H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyROBIBFPIPWWVPE-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.92
Rot. Bonds4

About 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid

5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174695870) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174695870
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12
InChIInChI=1S/C15H19N3O2S.C9H8O4/c1-12-10-17-11-13-4-2-5-14(15(12)13)21(19,20)18-8-3-6-16-7-9-18;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2,4-5,10-11,16H,3,6-9H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyROBIBFPIPWWVPE-UHFFFAOYSA-N
XLogP2.92
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol
CID 101349747
4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22121952
5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline
CID 70194721
4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
CID 22121915
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959
5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine
CID 70194391
5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride
CID 24757491
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
1-(2,3-dichlorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963200
2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one
CID 24757591
8-piperazin-1-ylsulfonylisoquinoline
CID 86157701

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid (CID 174695870) is 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cccc1C(=O)O.Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is ROBIBFPIPWWVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.C9H8O4/c1-12-10-17-11-13-4-2-5-14(15(12)13)21(19,20)18-8-3-6-16-7-9-18;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2,4-5,10-11,16H,3,6-9H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid?
5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 485.56 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174695870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).