tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate

C22H28N4O5S — CID 10411933

IUPACtert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate
SMILESC=CCNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C22H28N4O5S/c1-5-11-24-20(27)17-15-25(21(28)31-22(2,3)4)13-14-26(17)32(29,30)18-10-6-8-16-9-7-12-23-19(16)18/h5-10,12,17H,1,11,13-15H2,2-4H3,(H,24,27)/t17-/m1/s1
InChIKeySNPHGUNHXYJXCW-QGZVFWFLSA-N
MW460.56 g/mol
LogP2.15
Rot. Bonds5

About tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate

tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate (PubChem CID 10411933) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate
PubChem CID10411933
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Nametert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate
SMILESC=CCNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C22H28N4O5S/c1-5-11-24-20(27)17-15-25(21(28)31-22(2,3)4)13-14-26(17)32(29,30)18-10-6-8-16-9-7-12-23-19(16)18/h5-10,12,17H,1,11,13-15H2,2-4H3,(H,24,27)/t17-/m1/s1
InChIKeySNPHGUNHXYJXCW-QGZVFWFLSA-N
XLogP2.15
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate (CID 10411933) is tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate is C=CCNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate?
The InChIKey is SNPHGUNHXYJXCW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-5-11-24-20(27)17-15-25(21(28)31-22(2,3)4)13-14-26(17)32(29,30)18-10-6-8-16-9-7-12-23-19(16)18/h5-10,12,17H,1,11,13-15H2,2-4H3,(H,24,27)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate?
tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(prop-2-enylcarbamoyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 10411933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).