[oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate

C18H16N3O5- — CID 163892585

IUPAC[oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate
SMILESCC(=O)OCN([O-])CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIInChI=1S/C18H16N3O5/c1-11(22)26-10-21(25)9-17(23)19-12-6-7-16-15(8-12)13-4-2-3-5-14(13)18(24)20-16/h2-8H,9-10H2,1H3,(H,19,23)(H,20,24)/q-1
InChIKeyIUBCLFOVDMXNOY-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.94
Rot. Bonds5

About [oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate

[oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate (PubChem CID 163892585) has the molecular formula C18H16N3O5- and a molecular weight of 354.34 g/mol. Its IUPAC name is [oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate.

Molecular Properties

Compound Name[oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate
PubChem CID163892585
Molecular FormulaC18H16N3O5-
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name[oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate
SMILESCC(=O)OCN([O-])CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIInChI=1S/C18H16N3O5/c1-11(22)26-10-21(25)9-17(23)19-12-6-7-16-15(8-12)13-4-2-3-5-14(13)18(24)20-16/h2-8H,9-10H2,1H3,(H,19,23)(H,20,24)/q-1
InChIKeyIUBCLFOVDMXNOY-UHFFFAOYSA-N
XLogP1.94
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-8-yl)acetamide
CID 11162234
2-(ethylamino)-5H-phenanthridin-6-one
CID 16728034
N-(6-oxo-5H-phenanthridin-2-yl)propane-1-sulfonamide
CID 155550685
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide
CID 61249007
N-(9H-carbazol-3-yl)-2-naphthalen-1-ylacetamide
CID 43917240
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methoxyacetamide
CID 60701020
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 4828784
N-(2-methyl-4-oxo-1H-quinolin-6-yl)-2-phenoxyacetamide
CID 39848963
N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-2-(2-methoxyphenyl)acetamide
CID 110734555
1-(9H-carbazol-3-yl)-3-(4-methylphenyl)urea
CID 144925819
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)acetamide
CID 60700393
N-(3-amino-4-oxo-2-phenyl-5H-pyrazolo[4,3-c]quinolin-7-yl)-2-(diethylamino)acetamide
CID 136624521

Frequently Asked Questions

What is the IUPAC name of [oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate?
The IUPAC name of [oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate (CID 163892585) is [oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate.
What is the SMILES notation for [oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate?
The canonical SMILES for [oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate is CC(=O)OCN([O-])CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1.
What is the InChIKey of [oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate?
The InChIKey is IUBCLFOVDMXNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3O5/c1-11(22)26-10-21(25)9-17(23)19-12-6-7-16-15(8-12)13-4-2-3-5-14(13)18(24)20-16/h2-8H,9-10H2,1H3,(H,19,23)(H,20,24)/q-1.
What are the key properties of [oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate?
[oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate has a molecular weight of 354.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [oxido-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]amino]methyl acetate is sourced from PubChem (CID 163892585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).