methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate

C29H28N4O6S — CID 59634941

IUPACmethyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cnc1OC
InChIInChI=1S/C29H28N4O6S/c1-38-27-24(29(35)39-2)17-23(18-31-27)32-13-15-33(16-14-32)28(34)22-10-8-20(9-11-22)19-40(36,37)25-7-3-5-21-6-4-12-30-26(21)25/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeySVQIRJHIRPPKDJ-UHFFFAOYSA-N
MW560.63 g/mol
LogP3.36
Rot. Bonds7

About methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate

methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59634941) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID59634941
Molecular FormulaC29H28N4O6S
Molecular Weight560.63 g/mol
Exact Mass560.17
IUPAC Namemethyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cnc1OC
InChIInChI=1S/C29H28N4O6S/c1-38-27-24(29(35)39-2)17-23(18-31-27)32-13-15-33(16-14-32)28(34)22-10-8-20(9-11-22)19-40(36,37)25-7-3-5-21-6-4-12-30-26(21)25/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeySVQIRJHIRPPKDJ-UHFFFAOYSA-N
XLogP3.36
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

[3-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
[4-[(3-Fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634792
[2-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634811
[2-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634824
[4-[(5-Fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634845
[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634895
[4-[(3-Fluoro-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634906
[2-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 59634911
[4-[(5-Fluoro-2-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634998
[4-[(3-Fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59635015
[4-[(5-Fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59635024
[3-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59635033

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 59634941) is methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cnc1OC.
What is the InChIKey of methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is SVQIRJHIRPPKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S/c1-38-27-24(29(35)39-2)17-23(18-31-27)32-13-15-33(16-14-32)28(34)22-10-8-20(9-11-22)19-40(36,37)25-7-3-5-21-6-4-12-30-26(21)25/h3-12,17-18H,13-16,19H2,1-2H3.
What are the key properties of methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59634941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).