N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

C19H22N6O4 — CID 133419492

IUPACN-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(CN2CCC(Nc3ccc4ncc([N+](=O)[O-])n4n3)C2)cc(OC)c1
InChIInChI=1S/C19H22N6O4/c1-28-15-7-13(8-16(9-15)29-2)11-23-6-5-14(12-23)21-17-3-4-18-20-10-19(25(26)27)24(18)22-17/h3-4,7-10,14H,5-6,11-12H2,1-2H3,(H,21,22)
InChIKeyANUSMXIXKFEHQE-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.34
Rot. Bonds7

About N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 133419492) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID133419492
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC NameN-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(CN2CCC(Nc3ccc4ncc([N+](=O)[O-])n4n3)C2)cc(OC)c1
InChIInChI=1S/C19H22N6O4/c1-28-15-7-13(8-16(9-15)29-2)11-23-6-5-14(12-23)21-17-3-4-18-20-10-19(25(26)27)24(18)22-17/h3-4,7-10,14H,5-6,11-12H2,1-2H3,(H,21,22)
InChIKeyANUSMXIXKFEHQE-UHFFFAOYSA-N
XLogP2.34
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419757
N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133473329
4-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 139013055
3-nitro-N-[1-(oxolan-3-yl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-amine
CID 133421298
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-6-ethyl-2-methylpyrimidin-4-amine
CID 133472325
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133486938
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119897115
2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172904212
N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 119036114
N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 124741006

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 133419492) is N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is COc1cc(CN2CCC(Nc3ccc4ncc([N+](=O)[O-])n4n3)C2)cc(OC)c1.
What is the InChIKey of N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is ANUSMXIXKFEHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-28-15-7-13(8-16(9-15)29-2)11-23-6-5-14(12-23)21-17-3-4-18-20-10-19(25(26)27)24(18)22-17/h3-4,7-10,14H,5-6,11-12H2,1-2H3,(H,21,22).
What are the key properties of N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 398.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133419492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).