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

C30H31N3O6S — CID 159052033

IUPAC[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(O)c(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(OC)c1
InChIInChI=1S/C30H31N3O6S/c1-38-24-17-26(34)25(27(18-24)39-2)19-32-13-15-33(16-14-32)30(35)23-10-8-21(9-11-23)20-40(36,37)28-7-3-5-22-6-4-12-31-29(22)28/h3-12,17-18,34H,13-16,19-20H2,1-2H3
InChIKeyPPDOUJHFPIILEA-UHFFFAOYSA-N
MW561.66 g/mol
LogP3.89
Rot. Bonds8

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

[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 159052033) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is [4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID159052033
Molecular FormulaC30H31N3O6S
Molecular Weight561.66 g/mol
Exact Mass561.19
IUPAC Name[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(O)c(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(OC)c1
InChIInChI=1S/C30H31N3O6S/c1-38-24-17-26(34)25(27(18-24)39-2)19-32-13-15-33(16-14-32)30(35)23-10-8-21(9-11-23)20-40(36,37)28-7-3-5-22-6-4-12-31-29(22)28/h3-12,17-18,34H,13-16,19-20H2,1-2H3
InChIKeyPPDOUJHFPIILEA-UHFFFAOYSA-N
XLogP3.89
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 53.89
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-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 159052033) is [4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(O)c(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(OC)c1.
What is the InChIKey of [4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is PPDOUJHFPIILEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-38-24-17-26(34)25(27(18-24)39-2)19-32-13-15-33(16-14-32)30(35)23-10-8-21(9-11-23)20-40(36,37)28-7-3-5-22-6-4-12-31-29(22)28/h3-12,17-18,34H,13-16,19-20H2,1-2H3.
What are the key properties of [4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 561.66 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 159052033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).