[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C37H39N3O7S — CID 71954630

IUPAC[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCOc1ccc(C=C2CC(C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1
InChIInChI=1S/C37H39N3O7S/c1-24-19-26(21-25-11-13-27(45-2)14-12-25)36-30(20-24)35(29-9-5-6-10-31(29)39-36)37(42)47-23-34(41)38-32-22-28(15-16-33(32)46-3)48(43,44)40-17-7-4-8-18-40/h5-6,9-16,21-22,24H,4,7-8,17-20,23H2,1-3H3,(H,38,41)
InChIKeyIMYXXWIEPHAAOF-UHFFFAOYSA-N
MW669.80 g/mol
LogP6.34
Rot. Bonds9

About [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 71954630) has the molecular formula C37H39N3O7S and a molecular weight of 669.80 g/mol. Its IUPAC name is [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID71954630
Molecular FormulaC37H39N3O7S
Molecular Weight669.80 g/mol
Exact Mass669.25
IUPAC Name[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCOc1ccc(C=C2CC(C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1
InChIInChI=1S/C37H39N3O7S/c1-24-19-26(21-25-11-13-27(45-2)14-12-25)36-30(20-24)35(29-9-5-6-10-31(29)39-36)37(42)47-23-34(41)38-32-22-28(15-16-33(32)46-3)48(43,44)40-17-7-4-8-18-40/h5-6,9-16,21-22,24H,4,7-8,17-20,23H2,1-3H3,(H,38,41)
InChIKeyIMYXXWIEPHAAOF-UHFFFAOYSA-N
XLogP6.34
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
CID 9015169
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16502994
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-methoxyphenyl)acetamide
CID 4787017
4-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4847960
(3,3-dimethyl-2-oxobutyl) (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198861
(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5175008
trans-[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777147
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3950622
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 84582750
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 71954630) is [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is COc1ccc(C=C2CC(C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1.
What is the InChIKey of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is IMYXXWIEPHAAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O7S/c1-24-19-26(21-25-11-13-27(45-2)14-12-25)36-30(20-24)35(29-9-5-6-10-31(29)39-36)37(42)47-23-34(41)38-32-22-28(15-16-33(32)46-3)48(43,44)40-17-7-4-8-18-40/h5-6,9-16,21-22,24H,4,7-8,17-20,23H2,1-3H3,(H,38,41).
What are the key properties of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 669.80 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 71954630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).