methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate

C32H26N4O4 — CID 162874011

IUPACmethyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate
SMILESCOC(=O)c1cccc2nc3c([C@H](C)[C@@H](C)c4cccc5nc6c(C(=O)OC)cccc6nc45)cccc3nc12
InChIInChI=1S/C32H26N4O4/c1-17(19-9-5-13-23-27(19)33-25-15-7-11-21(29(25)35-23)31(37)39-3)18(2)20-10-6-14-24-28(20)34-26-16-8-12-22(30(26)36-24)32(38)40-4/h5-18H,1-4H3/t17-,18-/m1/s1
InChIKeyWAOUDSYSWNZZKK-QZTJIDSGSA-N
MW530.58 g/mol
LogP6.36
Rot. Bonds5

About methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate

methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate (PubChem CID 162874011) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate
PubChem CID162874011
Molecular FormulaC32H26N4O4
Molecular Weight530.58 g/mol
Exact Mass530.20
IUPAC Namemethyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate
SMILESCOC(=O)c1cccc2nc3c([C@H](C)[C@@H](C)c4cccc5nc6c(C(=O)OC)cccc6nc45)cccc3nc12
InChIInChI=1S/C32H26N4O4/c1-17(19-9-5-13-23-27(19)33-25-15-7-11-21(29(25)35-23)31(37)39-3)18(2)20-10-6-14-24-28(20)34-26-16-8-12-22(30(26)36-24)32(38)40-4/h5-18H,1-4H3/t17-,18-/m1/s1
InChIKeyWAOUDSYSWNZZKK-QZTJIDSGSA-N
XLogP6.36
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate?
The IUPAC name of methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate (CID 162874011) is methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate.
What is the SMILES notation for methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate?
The canonical SMILES for methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate is COC(=O)c1cccc2nc3c([C@H](C)[C@@H](C)c4cccc5nc6c(C(=O)OC)cccc6nc45)cccc3nc12.
What is the InChIKey of methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate?
The InChIKey is WAOUDSYSWNZZKK-QZTJIDSGSA-N. The full InChI is InChI=1S/C32H26N4O4/c1-17(19-9-5-13-23-27(19)33-25-15-7-11-21(29(25)35-23)31(37)39-3)18(2)20-10-6-14-24-28(20)34-26-16-8-12-22(30(26)36-24)32(38)40-4/h5-18H,1-4H3/t17-,18-/m1/s1.
What are the key properties of methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate?
methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate is sourced from PubChem (CID 162874011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).