6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid

C23H22N4O5 — CID 135413514

IUPAC6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid
SMILESCOc1cc2nc3c(nc2cc1C(=O)O)c(C(=O)NCCN(C)C)c(O)c1ccccc13
InChIInChI=1S/C23H22N4O5/c1-27(2)9-8-24-22(29)18-20-19(12-6-4-5-7-13(12)21(18)28)25-16-11-17(32-3)14(23(30)31)10-15(16)26-20/h4-7,10-11,28H,8-9H2,1-3H3,(H,24,29)(H,30,31)
InChIKeyCWXOTYALTFTBAO-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.64
Rot. Bonds6

About 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid

6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid (PubChem CID 135413514) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid
PubChem CID135413514
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid
SMILESCOc1cc2nc3c(nc2cc1C(=O)O)c(C(=O)NCCN(C)C)c(O)c1ccccc13
InChIInChI=1S/C23H22N4O5/c1-27(2)9-8-24-22(29)18-20-19(12-6-4-5-7-13(12)21(18)28)25-16-11-17(32-3)14(23(30)31)10-15(16)26-20/h4-7,10-11,28H,8-9H2,1-3H3,(H,24,29)(H,30,31)
InChIKeyCWXOTYALTFTBAO-UHFFFAOYSA-N
XLogP2.64
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
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 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid?
The IUPAC name of 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid (CID 135413514) is 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid.
What is the SMILES notation for 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid?
The canonical SMILES for 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid is COc1cc2nc3c(nc2cc1C(=O)O)c(C(=O)NCCN(C)C)c(O)c1ccccc13.
What is the InChIKey of 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid?
The InChIKey is CWXOTYALTFTBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-27(2)9-8-24-22(29)18-20-19(12-6-4-5-7-13(12)21(18)28)25-16-11-17(32-3)14(23(30)31)10-15(16)26-20/h4-7,10-11,28H,8-9H2,1-3H3,(H,24,29)(H,30,31).
What are the key properties of 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid?
6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid is sourced from PubChem (CID 135413514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).