(1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine

C17H25N4O7P — CID 54370181

IUPAC(1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine
SMILESCCN(Cc1cc([N+](=O)[O-])cc2nc(OC)c(OC)nc12)[C@@H](C)P(=O)(OC)OC
InChIInChI=1S/C17H25N4O7P/c1-7-20(11(2)29(24,27-5)28-6)10-12-8-13(21(22)23)9-14-15(12)19-17(26-4)16(18-14)25-3/h8-9,11H,7,10H2,1-6H3/t11-/m1/s1
InChIKeyUSQDTUQBMYGSMF-LLVKDONJSA-N
MW428.38 g/mol
LogP3.21
Rot. Bonds10

About (1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine

(1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine (PubChem CID 54370181) has the molecular formula C17H25N4O7P and a molecular weight of 428.38 g/mol. Its IUPAC name is (1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine.

Molecular Properties

Compound Name(1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine
PubChem CID54370181
Molecular FormulaC17H25N4O7P
Molecular Weight428.38 g/mol
Exact Mass428.15
IUPAC Name(1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine
SMILESCCN(Cc1cc([N+](=O)[O-])cc2nc(OC)c(OC)nc12)[C@@H](C)P(=O)(OC)OC
InChIInChI=1S/C17H25N4O7P/c1-7-20(11(2)29(24,27-5)28-6)10-12-8-13(21(22)23)9-14-15(12)19-17(26-4)16(18-14)25-3/h8-9,11H,7,10H2,1-6H3/t11-/m1/s1
InChIKeyUSQDTUQBMYGSMF-LLVKDONJSA-N
XLogP3.21
TPSA126.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine?
The IUPAC name of (1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine (CID 54370181) is (1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine.
What is the SMILES notation for (1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine?
The canonical SMILES for (1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine is CCN(Cc1cc([N+](=O)[O-])cc2nc(OC)c(OC)nc12)[C@@H](C)P(=O)(OC)OC.
What is the InChIKey of (1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine?
The InChIKey is USQDTUQBMYGSMF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25N4O7P/c1-7-20(11(2)29(24,27-5)28-6)10-12-8-13(21(22)23)9-14-15(12)19-17(26-4)16(18-14)25-3/h8-9,11H,7,10H2,1-6H3/t11-/m1/s1.
What are the key properties of (1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine?
(1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine has a molecular weight of 428.38 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine is sourced from PubChem (CID 54370181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).