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

C29H29N3O5S — CID 147221964

IUPAC[4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cccc(O)c1CN1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C29H29N3O5S/c1-37-26-8-3-7-25(33)24(26)19-31-15-17-32(18-16-31)29(34)23-12-10-21(11-13-23)20-38(35,36)27-9-2-5-22-6-4-14-30-28(22)27/h2-14,33H,15-20H2,1H3
InChIKeyCHGDYADCCSMSCO-UHFFFAOYSA-N
MW531.63 g/mol
LogP3.88
Rot. Bonds7

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

[4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 147221964) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is [4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID147221964
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name[4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cccc(O)c1CN1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C29H29N3O5S/c1-37-26-8-3-7-25(33)24(26)19-31-15-17-32(18-16-31)29(34)23-12-10-21(11-13-23)20-38(35,36)27-9-2-5-22-6-4-14-30-28(22)27/h2-14,33H,15-20H2,1H3
InChIKeyCHGDYADCCSMSCO-UHFFFAOYSA-N
XLogP3.88
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 147221964) is [4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cccc(O)c1CN1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of [4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is CHGDYADCCSMSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-37-26-8-3-7-25(33)24(26)19-31-15-17-32(18-16-31)29(34)23-12-10-21(11-13-23)20-38(35,36)27-9-2-5-22-6-4-14-30-28(22)27/h2-14,33H,15-20H2,1H3.
What are the key properties of [4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 531.63 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 147221964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).