[4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate

C21H20N2O7 — CID 122196268

IUPAC[4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2ccc(-c3cc(=O)c4c(O)c(O)c(O)cc4o3)cc2)CC1
InChIInChI=1S/C21H20N2O7/c1-22-6-8-23(9-7-22)21(28)29-13-4-2-12(3-5-13)16-10-14(24)18-17(30-16)11-15(25)19(26)20(18)27/h2-5,10-11,25-27H,6-9H2,1H3
InChIKeyGFDQFAHLYHQQLT-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.32
Rot. Bonds2

About [4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate

[4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 122196268) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate
PubChem CID122196268
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2ccc(-c3cc(=O)c4c(O)c(O)c(O)cc4o3)cc2)CC1
InChIInChI=1S/C21H20N2O7/c1-22-6-8-23(9-7-22)21(28)29-13-4-2-12(3-5-13)16-10-14(24)18-17(30-16)11-15(25)19(26)20(18)27/h2-5,10-11,25-27H,6-9H2,1H3
InChIKeyGFDQFAHLYHQQLT-UHFFFAOYSA-N
XLogP2.32
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate (CID 122196268) is [4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2ccc(-c3cc(=O)c4c(O)c(O)c(O)cc4o3)cc2)CC1.
What is the InChIKey of [4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate?
The InChIKey is GFDQFAHLYHQQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-22-6-8-23(9-7-22)21(28)29-13-4-2-12(3-5-13)16-10-14(24)18-17(30-16)11-15(25)19(26)20(18)27/h2-5,10-11,25-27H,6-9H2,1H3.
What are the key properties of [4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate?
[4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 122196268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).