methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate

C23H22N4O3 — CID 11825587

IUPACmethyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate
SMILESCOC(=O)c1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C23H22N4O3/c1-27(2)13-12-24-22(28)17-8-5-9-18-21(17)26-20-15-6-4-7-16(23(29)30-3)14(15)10-11-19(20)25-18/h4-11H,12-13H2,1-3H3,(H,24,28)
InChIKeyBYLVHCCSLAOVJJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.01
Rot. Bonds5

About methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate

methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate (PubChem CID 11825587) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate
PubChem CID11825587
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Namemethyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate
SMILESCOC(=O)c1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C23H22N4O3/c1-27(2)13-12-24-22(28)17-8-5-9-18-21(17)26-20-15-6-4-7-16(23(29)30-3)14(15)10-11-19(20)25-18/h4-11H,12-13H2,1-3H3,(H,24,28)
InChIKeyBYLVHCCSLAOVJJ-UHFFFAOYSA-N
XLogP3.01
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate?
The IUPAC name of methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate (CID 11825587) is methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate.
What is the SMILES notation for methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate?
The canonical SMILES for methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate is COC(=O)c1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12.
What is the InChIKey of methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate?
The InChIKey is BYLVHCCSLAOVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-27(2)13-12-24-22(28)17-8-5-9-18-21(17)26-20-15-6-4-7-16(23(29)30-3)14(15)10-11-19(20)25-18/h4-11H,12-13H2,1-3H3,(H,24,28).
What are the key properties of methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate?
methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazine-4-carboxylate is sourced from PubChem (CID 11825587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).