3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide

C15H15N3O5 — CID 167809125

IUPAC3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide
SMILESCOC1(C(=O)Nc2nccc3cc([N+](=O)[O-])ccc23)CCOC1
InChIInChI=1S/C15H15N3O5/c1-22-15(5-7-23-9-15)14(19)17-13-12-3-2-11(18(20)21)8-10(12)4-6-16-13/h2-4,6,8H,5,7,9H2,1H3,(H,16,17,19)
InChIKeyGLHSHLZANWPEHP-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.89
Rot. Bonds4

About 3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide

3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide (PubChem CID 167809125) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide
PubChem CID167809125
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide
SMILESCOC1(C(=O)Nc2nccc3cc([N+](=O)[O-])ccc23)CCOC1
InChIInChI=1S/C15H15N3O5/c1-22-15(5-7-23-9-15)14(19)17-13-12-3-2-11(18(20)21)8-10(12)4-6-16-13/h2-4,6,8H,5,7,9H2,1H3,(H,16,17,19)
InChIKeyGLHSHLZANWPEHP-UHFFFAOYSA-N
XLogP1.89
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6-nitroisoquinolin-1-yl)amino]acetic acid
CID 82571164
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine
CID 75476726
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
3-[(3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64889835
N-[5-(4-ethylphenyl)-1H-imidazol-2-yl]-3-methoxyoxolane-3-carboxamide
CID 126829410
ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane
CID 165040045
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064635
4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide
CID 107744257
1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62881395
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318
N-benzyl-3-methoxyoxolane-3-carboxamide
CID 131015413

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide?
The IUPAC name of 3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide (CID 167809125) is 3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide.
What is the SMILES notation for 3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide?
The canonical SMILES for 3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide is COC1(C(=O)Nc2nccc3cc([N+](=O)[O-])ccc23)CCOC1.
What is the InChIKey of 3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide?
The InChIKey is GLHSHLZANWPEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-22-15(5-7-23-9-15)14(19)17-13-12-3-2-11(18(20)21)8-10(12)4-6-16-13/h2-4,6,8H,5,7,9H2,1H3,(H,16,17,19).
What are the key properties of 3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide?
3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide has a molecular weight of 317.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide is sourced from PubChem (CID 167809125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).