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

C21H18N4O5 — CID 137191324

IUPAC6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid
SMILESCOc1cc2nc3c(nc2cc1C(=O)O)c(C(=O)NCCN)c(O)c1ccccc13
InChIInChI=1S/C21H18N4O5/c1-30-15-9-14-13(8-12(15)21(28)29)25-18-16(20(27)23-7-6-22)19(26)11-5-3-2-4-10(11)17(18)24-14/h2-5,8-9,26H,6-7,22H2,1H3,(H,23,27)(H,28,29)
InChIKeyUEDRXICNHXYLQB-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.04
Rot. Bonds5

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

6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid (PubChem CID 137191324) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid.

Molecular Properties

Compound Name6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid
PubChem CID137191324
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid
SMILESCOc1cc2nc3c(nc2cc1C(=O)O)c(C(=O)NCCN)c(O)c1ccccc13
InChIInChI=1S/C21H18N4O5/c1-30-15-9-14-13(8-12(15)21(28)29)25-18-16(20(27)23-7-6-22)19(26)11-5-3-2-4-10(11)17(18)24-14/h2-5,8-9,26H,6-7,22H2,1H3,(H,23,27)(H,28,29)
InChIKeyUEDRXICNHXYLQB-UHFFFAOYSA-N
XLogP2.04
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.04
H-Bond Donors ≤ 54
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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Related Compounds

sodium (9-carboxy-5-hydroxy-10-methoxybenzo[a]phenazine-6-carbonyl)azanide
CID 137191333
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CID 119384512
N-(2-aminoethyl)-2-butoxyquinoline-4-carboxamide;ethane
CID 143047297
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
N-(2-aminoethyl)-4-chloro-1-hydroxynaphthalene-2-carboxamide
CID 134097117
N-[2-(2-methoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 1257051
5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384671
1-hydroxy-4-(2-methoxyphenyl)naphthalene-2-carboxylic acid
CID 174552806
N-(2-aminoethyl)-4,5-dichloro-2-methoxybenzamide;hydrochloride
CID 119384245
N-[2-[bis(2-aminoethyl)amino]ethyl]-2,6-dimethoxybenzamide
CID 59001680
2-amino-N-[2-(5-chloro-2-methoxyphenyl)ethyl]quinazoline-4-carboxamide
CID 68506489
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid?
The IUPAC name of 6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid (CID 137191324) is 6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid.
What is the SMILES notation for 6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid?
The canonical SMILES for 6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid is COc1cc2nc3c(nc2cc1C(=O)O)c(C(=O)NCCN)c(O)c1ccccc13.
What is the InChIKey of 6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid?
The InChIKey is UEDRXICNHXYLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-30-15-9-14-13(8-12(15)21(28)29)25-18-16(20(27)23-7-6-22)19(26)11-5-3-2-4-10(11)17(18)24-14/h2-5,8-9,26H,6-7,22H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid?
6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid is sourced from PubChem (CID 137191324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).