[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C31H33N3O6S — CID 149313369

IUPAC[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C)c(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(O)c1OC
InChIInChI=1S/C31H33N3O6S/c1-21-18-26(39-2)30(40-3)29(35)25(21)19-33-14-16-34(17-15-33)31(36)24-11-9-22(10-12-24)20-41(37,38)27-8-4-6-23-7-5-13-32-28(23)27/h4-13,18,35H,14-17,19-20H2,1-3H3
InChIKeyXZAUBCRDENOSCB-UHFFFAOYSA-N
MW575.69 g/mol
LogP4.20
Rot. Bonds8

About [4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 149313369) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is [4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID149313369
Molecular FormulaC31H33N3O6S
Molecular Weight575.69 g/mol
Exact Mass575.21
IUPAC Name[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C)c(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(O)c1OC
InChIInChI=1S/C31H33N3O6S/c1-21-18-26(39-2)30(40-3)29(35)25(21)19-33-14-16-34(17-15-33)31(36)24-11-9-22(10-12-24)20-41(37,38)27-8-4-6-23-7-5-13-32-28(23)27/h4-13,18,35H,14-17,19-20H2,1-3H3
InChIKeyXZAUBCRDENOSCB-UHFFFAOYSA-N
XLogP4.20
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 149313369) is [4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(C)c(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(O)c1OC.
What is the InChIKey of [4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is XZAUBCRDENOSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-21-18-26(39-2)30(40-3)29(35)25(21)19-33-14-16-34(17-15-33)31(36)24-11-9-22(10-12-24)20-41(37,38)27-8-4-6-23-7-5-13-32-28(23)27/h4-13,18,35H,14-17,19-20H2,1-3H3.
What are the key properties of [4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 575.69 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 149313369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).