N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid

C44H35N11O9 — CID 160730087

IUPACN,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid
SMILESCN(C)C(=O)c1cnc(Nc2cc(COc3ccc([N+](=O)[O-])c4ccccc34)ccn2)cn1.O=C(O)c1cnc(Nc2cc(COc3ccc([N+](=O)[O-])c4ccccc34)ccn2)cn1
InChIInChI=1S/C23H20N6O4.C21H15N5O5/c1-28(2)23(30)18-12-26-22(13-25-18)27-21-11-15(9-10-24-21)14-33-20-8-7-19(29(31)32)16-5-3-4-6-17(16)20;27-21(28)16-10-24-20(11-23-16)25-19-9-13(7-8-22-19)12-31-18-6-5-17(26(29)30)14-3-1-2-4-15(14)18/h3-13H,14H2,1-2H3,(H,24,26,27);1-11H,12H2,(H,27,28)(H,22,24,25)
InChIKeyRUFJRSIDEYIGMH-UHFFFAOYSA-N
MW861.83 g/mol
LogP7.91
Rot. Bonds14

About N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid

N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid (PubChem CID 160730087) has the molecular formula C44H35N11O9 and a molecular weight of 861.83 g/mol. Its IUPAC name is N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound NameN,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid
PubChem CID160730087
Molecular FormulaC44H35N11O9
Molecular Weight861.83 g/mol
Exact Mass861.26
IUPAC NameN,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid
SMILESCN(C)C(=O)c1cnc(Nc2cc(COc3ccc([N+](=O)[O-])c4ccccc34)ccn2)cn1.O=C(O)c1cnc(Nc2cc(COc3ccc([N+](=O)[O-])c4ccccc34)ccn2)cn1
InChIInChI=1S/C23H20N6O4.C21H15N5O5/c1-28(2)23(30)18-12-26-22(13-25-18)27-21-11-15(9-10-24-21)14-33-20-8-7-19(29(31)32)16-5-3-4-6-17(16)20;27-21(28)16-10-24-20(11-23-16)25-19-9-13(7-8-22-19)12-31-18-6-5-17(26(29)30)14-3-1-2-4-15(14)18/h3-13H,14H2,1-2H3,(H,24,26,27);1-11H,12H2,(H,27,28)(H,22,24,25)
InChIKeyRUFJRSIDEYIGMH-UHFFFAOYSA-N
XLogP7.91
TPSA263.75 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.83
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid with MolForge

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Related Compounds

2-methyl-2-[6-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]propanamide
CID 118309220
N-[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]pyrazin-2-amine
CID 123408134
carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid
CID 67236091
4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 63885173
N-[4-[(2,3-dichloro-4-nitrophenoxy)methyl]-2-pyridinyl]-2-methoxyacetamide
CID 67451741
[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamic acid
CID 70881346
1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one
CID 158727588
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
CID 63690278
5-[3-(methoxymethyl)anilino]pyrazine-2-carboxylic acid
CID 107372372
N-methyl-4-[(2-nitro-3-pyridinyl)oxymethyl]pyridin-2-amine
CID 62464959
2-(3-nitro-4-phenylmethoxyanilino)benzoic acid
CID 70688257

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid (CID 160730087) is N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid is CN(C)C(=O)c1cnc(Nc2cc(COc3ccc([N+](=O)[O-])c4ccccc34)ccn2)cn1.O=C(O)c1cnc(Nc2cc(COc3ccc([N+](=O)[O-])c4ccccc34)ccn2)cn1.
What is the InChIKey of N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is RUFJRSIDEYIGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4.C21H15N5O5/c1-28(2)23(30)18-12-26-22(13-25-18)27-21-11-15(9-10-24-21)14-33-20-8-7-19(29(31)32)16-5-3-4-6-17(16)20;27-21(28)16-10-24-20(11-23-16)25-19-9-13(7-8-22-19)12-31-18-6-5-17(26(29)30)14-3-1-2-4-15(14)18/h3-13H,14H2,1-2H3,(H,24,26,27);1-11H,12H2,(H,27,28)(H,22,24,25).
What are the key properties of N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid?
N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 861.83 g/mol, XLogP of 7.91, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[(4-nitronaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 160730087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).