(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate

C19H20N4O5 — CID 146449624

IUPAC(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate
SMILESCOc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCN(C)CC3)c1[n+]2[O-]
InChIInChI=1S/C19H20N4O5/c1-20-9-11-21(12-10-20)19(24)28-16-8-4-6-14-18(16)23(26)13-5-3-7-15(27-2)17(13)22(14)25/h3-8H,9-12H2,1-2H3
InChIKeyFAKJFZDDFOBXLP-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.01
Rot. Bonds2

About (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate

(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate (PubChem CID 146449624) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate
PubChem CID146449624
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate
SMILESCOc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCN(C)CC3)c1[n+]2[O-]
InChIInChI=1S/C19H20N4O5/c1-20-9-11-21(12-10-20)19(24)28-16-8-4-6-14-18(16)23(26)13-5-3-7-15(27-2)17(13)22(14)25/h3-8H,9-12H2,1-2H3
InChIKeyFAKJFZDDFOBXLP-UHFFFAOYSA-N
XLogP1.01
TPSA95.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate
CID 159966159
(7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate
CID 135126619
3-(2,6-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 100789568
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate
CID 89421681
(3-methylphenyl) 4-methylpiperazine-1-carboxylate
CID 127542806
3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide
CID 135135044
3-(2,6-dimethoxyphenyl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108867823
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 28839488
methyl 4-[(2-methoxyphenoxy)methylcarbamoyl]piperazine-1-carboxylate
CID 108892416
(2-methoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819397

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate?
The IUPAC name of (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate (CID 146449624) is (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate?
The canonical SMILES for (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate is COc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCN(C)CC3)c1[n+]2[O-].
What is the InChIKey of (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate?
The InChIKey is FAKJFZDDFOBXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-20-9-11-21(12-10-20)19(24)28-16-8-4-6-14-18(16)23(26)13-5-3-7-15(27-2)17(13)22(14)25/h3-8H,9-12H2,1-2H3.
What are the key properties of (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate?
(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146449624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).