N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine

C20H19N5O6 — CID 137405124

IUPACN-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine
SMILESCOc1ccc(C2COc3cc(CNc4nnccc4[N+](=O)[O-])cc(OC)c3O2)cn1
InChIInChI=1S/C20H19N5O6/c1-28-15-7-12(9-22-20-14(25(26)27)5-6-23-24-20)8-16-19(15)31-17(11-30-16)13-3-4-18(29-2)21-10-13/h3-8,10,17H,9,11H2,1-2H3,(H,22,24)
InChIKeyWPBWTNRFALAOMA-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.92
Rot. Bonds7

About N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine

N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine (PubChem CID 137405124) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine.

Molecular Properties

Compound NameN-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine
PubChem CID137405124
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC NameN-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine
SMILESCOc1ccc(C2COc3cc(CNc4nnccc4[N+](=O)[O-])cc(OC)c3O2)cn1
InChIInChI=1S/C20H19N5O6/c1-28-15-7-12(9-22-20-14(25(26)27)5-6-23-24-20)8-16-19(15)31-17(11-30-16)13-3-4-18(29-2)21-10-13/h3-8,10,17H,9,11H2,1-2H3,(H,22,24)
InChIKeyWPBWTNRFALAOMA-UHFFFAOYSA-N
XLogP2.92
TPSA130.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 126483972
[3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]methanol
CID 137404979
6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine
CID 137404952
6-(difluoromethyl)-3-[[(3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
CID 126484200
1-[3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]azetidin-3-ol
CID 137404996
3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 137404914
2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 126484097
5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine
CID 172834777
methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate
CID 137405049
1-(4-methoxy-3-nitrophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 119124814
3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
CID 137404990
4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline
CID 126484054

Frequently Asked Questions

What is the IUPAC name of N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine?
The IUPAC name of N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine (CID 137405124) is N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine.
What is the SMILES notation for N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine?
The canonical SMILES for N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine is COc1ccc(C2COc3cc(CNc4nnccc4[N+](=O)[O-])cc(OC)c3O2)cn1.
What is the InChIKey of N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine?
The InChIKey is WPBWTNRFALAOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-28-15-7-12(9-22-20-14(25(26)27)5-6-23-24-20)8-16-19(15)31-17(11-30-16)13-3-4-18(29-2)21-10-13/h3-8,10,17H,9,11H2,1-2H3,(H,22,24).
What are the key properties of N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine?
N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine has a molecular weight of 425.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-4-nitropyridazin-3-amine is sourced from PubChem (CID 137405124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).