(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride

C26H32ClN3O6S — CID 174388870

IUPAC(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride
SMILESC[C@@]1(C(=O)O)C=CC=C(C(=O)O)C1.Cc1cncc2cccc(C=CCS(=O)(=O)N3CCNCC3)c12.Cl
InChIInChI=1S/C17H21N3O2S.C9H10O4.ClH/c1-14-12-19-13-16-5-2-4-15(17(14)16)6-3-11-23(21,22)20-9-7-18-8-10-20;1-9(8(12)13)4-2-3-6(5-9)7(10)11;/h2-6,12-13,18H,7-11H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13);1H/t;9-;/m.1./s1
InChIKeyLVBUHTLFWAHYEW-IQPANZSWSA-N
MW550.08 g/mol
LogP3.26
Rot. Bonds6

About (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride

(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride (PubChem CID 174388870) has the molecular formula C26H32ClN3O6S and a molecular weight of 550.08 g/mol. Its IUPAC name is (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride.

Molecular Properties

Compound Name(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride
PubChem CID174388870
Molecular FormulaC26H32ClN3O6S
Molecular Weight550.08 g/mol
Exact Mass549.17
IUPAC Name(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride
SMILESC[C@@]1(C(=O)O)C=CC=C(C(=O)O)C1.Cc1cncc2cccc(C=CCS(=O)(=O)N3CCNCC3)c12.Cl
InChIInChI=1S/C17H21N3O2S.C9H10O4.ClH/c1-14-12-19-13-16-5-2-4-15(17(14)16)6-3-11-23(21,22)20-9-7-18-8-10-20;1-9(8(12)13)4-2-3-6(5-9)7(10)11;/h2-6,12-13,18H,7-11H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13);1H/t;9-;/m.1./s1
InChIKeyLVBUHTLFWAHYEW-IQPANZSWSA-N
XLogP3.26
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.08
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride?
The IUPAC name of (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride (CID 174388870) is (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride.
What is the SMILES notation for (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride?
The canonical SMILES for (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride is C[C@@]1(C(=O)O)C=CC=C(C(=O)O)C1.Cc1cncc2cccc(C=CCS(=O)(=O)N3CCNCC3)c12.Cl.
What is the InChIKey of (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride?
The InChIKey is LVBUHTLFWAHYEW-IQPANZSWSA-N. The full InChI is InChI=1S/C17H21N3O2S.C9H10O4.ClH/c1-14-12-19-13-16-5-2-4-15(17(14)16)6-3-11-23(21,22)20-9-7-18-8-10-20;1-9(8(12)13)4-2-3-6(5-9)7(10)11;/h2-6,12-13,18H,7-11H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13);1H/t;9-;/m.1./s1.
What are the key properties of (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride?
(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride has a molecular weight of 550.08 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride is sourced from PubChem (CID 174388870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).