methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C33H34ClN3O7S — CID 59846263

IUPACmethyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C33H34ClN3O7S/c1-33(2,3)44-32(40)35-16-18-36(19-17-35)45(41,42)25-13-10-22(11-14-25)20-27-29(31(39)43-4)37(24-8-6-5-7-9-24)28-21-23(34)12-15-26(28)30(27)38/h5-15,21H,16-20H2,1-4H3
InChIKeyLGMGZZMFGIRJPE-UHFFFAOYSA-N
MW652.17 g/mol
LogP5.26
Rot. Bonds6

About methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 59846263) has the molecular formula C33H34ClN3O7S and a molecular weight of 652.17 g/mol. Its IUPAC name is methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID59846263
Molecular FormulaC33H34ClN3O7S
Molecular Weight652.17 g/mol
Exact Mass651.18
IUPAC Namemethyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C33H34ClN3O7S/c1-33(2,3)44-32(40)35-16-18-36(19-17-35)45(41,42)25-13-10-22(11-14-25)20-27-29(31(39)43-4)37(24-8-6-5-7-9-24)28-21-23(34)12-15-26(28)30(27)38/h5-15,21H,16-20H2,1-4H3
InChIKeyLGMGZZMFGIRJPE-UHFFFAOYSA-N
XLogP5.26
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.17
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 59846263) is methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is LGMGZZMFGIRJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O7S/c1-33(2,3)44-32(40)35-16-18-36(19-17-35)45(41,42)25-13-10-22(11-14-25)20-27-29(31(39)43-4)37(24-8-6-5-7-9-24)28-21-23(34)12-15-26(28)30(27)38/h5-15,21H,16-20H2,1-4H3.
What are the key properties of methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 652.17 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 59846263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).