2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid

C23H23ClN4O4 — CID 123351477

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccc[n+]([O-])c3)cc(C(=O)O)c2=O)CC1
InChIInChI=1S/C23H23ClN4O4/c24-17-5-1-4-16(11-17)23(14-25)8-6-18(7-9-23)28-21(29)19(22(30)31)12-20(26-28)15-3-2-10-27(32)13-15/h1-5,10-13,18H,6-9,14,25H2,(H,30,31)
InChIKeyRWNQBIQDDBZXRB-UHFFFAOYSA-N
MW454.91 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid (PubChem CID 123351477) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid
PubChem CID123351477
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccc[n+]([O-])c3)cc(C(=O)O)c2=O)CC1
InChIInChI=1S/C23H23ClN4O4/c24-17-5-1-4-16(11-17)23(14-25)8-6-18(7-9-23)28-21(29)19(22(30)31)12-20(26-28)15-3-2-10-27(32)13-15/h1-5,10-13,18H,6-9,14,25H2,(H,30,31)
InChIKeyRWNQBIQDDBZXRB-UHFFFAOYSA-N
XLogP2.91
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide
CID 69095899
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid
CID 71184753
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(4-methylphenyl)pyridazin-3-one
CID 70296028
N-[[2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazin-4-yl]amino]formamide
CID 174584804
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride
CID 71184626
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one
CID 70297090
2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid
CID 71184446
3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
CID 70296288
ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate
CID 70296708
3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid
CID 71201834
5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride
CID 71184627

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid (CID 123351477) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid is NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccc[n+]([O-])c3)cc(C(=O)O)c2=O)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid?
The InChIKey is RWNQBIQDDBZXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c24-17-5-1-4-16(11-17)23(14-25)8-6-18(7-9-23)28-21(29)19(22(30)31)12-20(26-28)15-3-2-10-27(32)13-15/h1-5,10-13,18H,6-9,14,25H2,(H,30,31).
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid has a molecular weight of 454.91 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 123351477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).