[3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate

C20H20N2O6 — CID 126763359

IUPAC[3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate
SMILESCN1CCN(C(=O)c2cccc(-c3cc(C=O)c(O)c(OC(=O)O)c3)c2)CC1
InChIInChI=1S/C20H20N2O6/c1-21-5-7-22(8-6-21)19(25)14-4-2-3-13(9-14)15-10-16(12-23)18(24)17(11-15)28-20(26)27/h2-4,9-12,24H,5-8H2,1H3,(H,26,27)
InChIKeyGEJDVBDXCLILBX-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.32
Rot. Bonds4

About [3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate

[3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate (PubChem CID 126763359) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate
PubChem CID126763359
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate
SMILESCN1CCN(C(=O)c2cccc(-c3cc(C=O)c(O)c(OC(=O)O)c3)c2)CC1
InChIInChI=1S/C20H20N2O6/c1-21-5-7-22(8-6-21)19(25)14-4-2-3-13(9-14)15-10-16(12-23)18(24)17(11-15)28-20(26)27/h2-4,9-12,24H,5-8H2,1H3,(H,26,27)
InChIKeyGEJDVBDXCLILBX-UHFFFAOYSA-N
XLogP2.32
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate
CID 59599794
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
2-hydroxy-5-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzaldehyde
CID 59599931
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
(1-methylpyrrol-3-yl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110803225
CID 174584749
CID 174584749
N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid
CID 74983308
(4-methylpiperazin-1-yl)-[3-(1,3-thiazol-2-yl)phenyl]methanone
CID 110372090
5-[3-(4-methylpiperidine-1-carbonyl)phenyl]furan-2-carbaldehyde
CID 169332252

Frequently Asked Questions

What is the IUPAC name of [3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate (CID 126763359) is [3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate is CN1CCN(C(=O)c2cccc(-c3cc(C=O)c(O)c(OC(=O)O)c3)c2)CC1.
What is the InChIKey of [3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate?
The InChIKey is GEJDVBDXCLILBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-21-5-7-22(8-6-21)19(25)14-4-2-3-13(9-14)15-10-16(12-23)18(24)17(11-15)28-20(26)27/h2-4,9-12,24H,5-8H2,1H3,(H,26,27).
What are the key properties of [3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate?
[3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate has a molecular weight of 384.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 126763359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).