3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid

C23H22N4O4 — CID 10182690

IUPAC3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid
SMILESCOc1cccc2c1ccc1nc3cccc(C(=O)NC(CN(C)C)C(=O)O)c3nc12
InChIInChI=1S/C23H22N4O4/c1-27(2)12-18(23(29)30)25-22(28)15-7-4-8-16-21(15)26-20-14-6-5-9-19(31-3)13(14)10-11-17(20)24-16/h4-11,18H,12H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyCLAHCKXQEIAENJ-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.69
Rot. Bonds6

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

3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid (PubChem CID 10182690) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid
PubChem CID10182690
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid
SMILESCOc1cccc2c1ccc1nc3cccc(C(=O)NC(CN(C)C)C(=O)O)c3nc12
InChIInChI=1S/C23H22N4O4/c1-27(2)12-18(23(29)30)25-22(28)15-7-4-8-16-21(15)26-20-14-6-5-9-19(31-3)13(14)10-11-17(20)24-16/h4-11,18H,12H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyCLAHCKXQEIAENJ-UHFFFAOYSA-N
XLogP2.69
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid (CID 10182690) is 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid is COc1cccc2c1ccc1nc3cccc(C(=O)NC(CN(C)C)C(=O)O)c3nc12.
What is the InChIKey of 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid?
The InChIKey is CLAHCKXQEIAENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-27(2)12-18(23(29)30)25-22(28)15-7-4-8-16-21(15)26-20-14-6-5-9-19(31-3)13(14)10-11-17(20)24-16/h4-11,18H,12H2,1-3H3,(H,25,28)(H,29,30).
What are the key properties of 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid?
3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid has a molecular weight of 418.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propanoic acid is sourced from PubChem (CID 10182690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).