methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate

C30H22N4O4 — CID 162953516

IUPACmethyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate
SMILESCOC(=O)c1cccc2nc3c([C@H](C)c4ccc(C(=O)OC)c5nc6ccccc6nc45)cccc3nc12
InChIInChI=1S/C30H22N4O4/c1-16(17-8-6-12-23-25(17)33-24-13-7-9-19(26(24)34-23)29(35)37-2)18-14-15-20(30(36)38-3)28-27(18)31-21-10-4-5-11-22(21)32-28/h4-16H,1-3H3/t16-/m0/s1
InChIKeyLYBOZFUZRYGWHU-INIZCTEOSA-N
MW502.53 g/mol
LogP5.60
Rot. Bonds4

About methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate

methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate (PubChem CID 162953516) has the molecular formula C30H22N4O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate
PubChem CID162953516
Molecular FormulaC30H22N4O4
Molecular Weight502.53 g/mol
Exact Mass502.16
IUPAC Namemethyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate
SMILESCOC(=O)c1cccc2nc3c([C@H](C)c4ccc(C(=O)OC)c5nc6ccccc6nc45)cccc3nc12
InChIInChI=1S/C30H22N4O4/c1-16(17-8-6-12-23-25(17)33-24-13-7-9-19(26(24)34-23)29(35)37-2)18-14-15-20(30(36)38-3)28-27(18)31-21-10-4-5-11-22(21)32-28/h4-16H,1-3H3/t16-/m0/s1
InChIKeyLYBOZFUZRYGWHU-INIZCTEOSA-N
XLogP5.60
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.60
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 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate?
The IUPAC name of methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate (CID 162953516) is methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate?
The canonical SMILES for methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate is COC(=O)c1cccc2nc3c([C@H](C)c4ccc(C(=O)OC)c5nc6ccccc6nc45)cccc3nc12.
What is the InChIKey of methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate?
The InChIKey is LYBOZFUZRYGWHU-INIZCTEOSA-N. The full InChI is InChI=1S/C30H22N4O4/c1-16(17-8-6-12-23-25(17)33-24-13-7-9-19(26(24)34-23)29(35)37-2)18-14-15-20(30(36)38-3)28-27(18)31-21-10-4-5-11-22(21)32-28/h4-16H,1-3H3/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate?
methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate has a molecular weight of 502.53 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate is sourced from PubChem (CID 162953516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).