methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate

C24H24N4O4 — CID 10119896

IUPACmethyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate
SMILESCOC(=O)C(CN(C)C)NC(=O)c1cccc2nc3ccc4c(OC)cccc4c3nc12
InChIInChI=1S/C24H24N4O4/c1-28(2)13-19(24(30)32-4)26-23(29)16-8-5-9-17-22(16)27-21-15-7-6-10-20(31-3)14(15)11-12-18(21)25-17/h5-12,19H,13H2,1-4H3,(H,26,29)
InChIKeyIBMHXIHITBJPCY-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.78
Rot. Bonds6

About methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate

methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate (PubChem CID 10119896) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate
PubChem CID10119896
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namemethyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate
SMILESCOC(=O)C(CN(C)C)NC(=O)c1cccc2nc3ccc4c(OC)cccc4c3nc12
InChIInChI=1S/C24H24N4O4/c1-28(2)13-19(24(30)32-4)26-23(29)16-8-5-9-17-22(16)27-21-15-7-6-10-20(31-3)14(15)11-12-18(21)25-17/h5-12,19H,13H2,1-4H3,(H,26,29)
InChIKeyIBMHXIHITBJPCY-UHFFFAOYSA-N
XLogP2.78
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate (CID 10119896) is methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate is COC(=O)C(CN(C)C)NC(=O)c1cccc2nc3ccc4c(OC)cccc4c3nc12.
What is the InChIKey of methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate?
The InChIKey is IBMHXIHITBJPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-28(2)13-19(24(30)32-4)26-23(29)16-8-5-9-17-22(16)27-21-15-7-6-10-20(31-3)14(15)11-12-18(21)25-17/h5-12,19H,13H2,1-4H3,(H,26,29).
What are the key properties of methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate?
methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate has a molecular weight of 432.48 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoate is sourced from PubChem (CID 10119896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).