[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate

C28H30N2O7 — CID 71463140

IUPAC[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2CC(c3ccc(O)c(OC)c3)N(C)C(c3ccc(O)c(OC)c3)C2)cc1
InChIInChI=1S/C28H30N2O7/c1-30-22(18-7-11-24(31)26(13-18)35-3)15-20(16-23(30)19-8-12-25(32)27(14-19)36-4)29-37-28(33)17-5-9-21(34-2)10-6-17/h5-14,22-23,31-32H,15-16H2,1-4H3
InChIKeyWGXVNPQKDXYIRU-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.84
Rot. Bonds7

About [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate

[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate (PubChem CID 71463140) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate.

Molecular Properties

Compound Name[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate
PubChem CID71463140
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2CC(c3ccc(O)c(OC)c3)N(C)C(c3ccc(O)c(OC)c3)C2)cc1
InChIInChI=1S/C28H30N2O7/c1-30-22(18-7-11-24(31)26(13-18)35-3)15-20(16-23(30)19-8-12-25(32)27(14-19)36-4)29-37-28(33)17-5-9-21(34-2)10-6-17/h5-14,22-23,31-32H,15-16H2,1-4H3
InChIKeyWGXVNPQKDXYIRU-UHFFFAOYSA-N
XLogP4.84
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate
CID 71452459
2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one
CID 14047057
[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-ylidene)amino] 4-methoxybenzoate
CID 1485376
[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
CID 6928569
(4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 11877059
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
(4S,4aS,5S,8aR)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 11874140
5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 58045339
(4-hydroxy-3-methoxyphenyl)-[(2S)-2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methanone
CID 95550019
(3-chloro-4-hydroxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938983
5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830407
dimethyl 1-cyclopropyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2169192

Frequently Asked Questions

What is the IUPAC name of [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate?
The IUPAC name of [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate (CID 71463140) is [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate.
What is the SMILES notation for [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate?
The canonical SMILES for [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C2CC(c3ccc(O)c(OC)c3)N(C)C(c3ccc(O)c(OC)c3)C2)cc1.
What is the InChIKey of [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate?
The InChIKey is WGXVNPQKDXYIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-30-22(18-7-11-24(31)26(13-18)35-3)15-20(16-23(30)19-8-12-25(32)27(14-19)36-4)29-37-28(33)17-5-9-21(34-2)10-6-17/h5-14,22-23,31-32H,15-16H2,1-4H3.
What are the key properties of [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate?
[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate has a molecular weight of 506.56 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate is sourced from PubChem (CID 71463140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).