(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride

C19H24ClN3O6S — CID 68885848

IUPAC(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)[C@@H](C(=O)O)C1.Cl
InChIInChI=1S/C19H23N3O6S.ClH/c1-19(2,3)28-18(25)21-10-11-22(14(12-21)17(23)24)29(26,27)15-8-4-6-13-7-5-9-20-16(13)15;/h4-9,14H,10-12H2,1-3H3,(H,23,24);1H/t14-;/m1./s1
InChIKeyPEWNTIIUVLAOGB-PFEQFJNWSA-N
MW457.94 g/mol
LogP2.35
Rot. Bonds3

About (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride

(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride (PubChem CID 68885848) has the molecular formula C19H24ClN3O6S and a molecular weight of 457.94 g/mol. Its IUPAC name is (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride
PubChem CID68885848
Molecular FormulaC19H24ClN3O6S
Molecular Weight457.94 g/mol
Exact Mass457.11
IUPAC Name(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)[C@@H](C(=O)O)C1.Cl
InChIInChI=1S/C19H23N3O6S.ClH/c1-19(2,3)28-18(25)21-10-11-22(14(12-21)17(23)24)29(26,27)15-8-4-6-13-7-5-9-20-16(13)15;/h4-9,14H,10-12H2,1-3H3,(H,23,24);1H/t14-;/m1./s1
InChIKeyPEWNTIIUVLAOGB-PFEQFJNWSA-N
XLogP2.35
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride (CID 68885848) is (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)[C@@H](C(=O)O)C1.Cl.
What is the InChIKey of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride?
The InChIKey is PEWNTIIUVLAOGB-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H23N3O6S.ClH/c1-19(2,3)28-18(25)21-10-11-22(14(12-21)17(23)24)29(26,27)15-8-4-6-13-7-5-9-20-16(13)15;/h4-9,14H,10-12H2,1-3H3,(H,23,24);1H/t14-;/m1./s1.
What are the key properties of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride?
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride has a molecular weight of 457.94 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 68885848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).