methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride

C22H29ClN6O3 — CID 19419768

IUPACmethyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)OC)CC3)c(N(C)C)nn2)cc1
InChIInChI=1S/C22H28N6O3.ClH/c1-28(2)20-17(21(29)25-16-10-8-15(9-11-16)22(30)31-3)12-18(26-27-20)13-4-6-14(7-5-13)19(23)24;/h4-7,12,15-16H,8-11H2,1-3H3,(H3,23,24)(H,25,29);1H
InChIKeyOSYPEDNRQDMGEQ-UHFFFAOYSA-N
MW460.97 g/mol
LogP2.38
Rot. Bonds6

About methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride

methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 19419768) has the molecular formula C22H29ClN6O3 and a molecular weight of 460.97 g/mol. Its IUPAC name is methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID19419768
Molecular FormulaC22H29ClN6O3
Molecular Weight460.97 g/mol
Exact Mass460.20
IUPAC Namemethyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)OC)CC3)c(N(C)C)nn2)cc1
InChIInChI=1S/C22H28N6O3.ClH/c1-28(2)20-17(21(29)25-16-10-8-15(9-11-16)22(30)31-3)12-18(26-27-20)13-4-6-14(7-5-13)19(23)24;/h4-7,12,15-16H,8-11H2,1-3H3,(H3,23,24)(H,25,29);1H
InChIKeyOSYPEDNRQDMGEQ-UHFFFAOYSA-N
XLogP2.38
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride with MolForge

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Related Compounds

4-[[6-(4-carbamimidoylphenyl)-3-methoxypyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19419586
methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19419469
methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19419458
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
CID 19419751
methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391434
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride
CID 19419690
methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617185
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
methyl 4-[(4-hydroxy-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 103865460
methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 103581955
N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide
CID 66818648
methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 54185453

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride (CID 19419768) is methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)OC)CC3)c(N(C)C)nn2)cc1.
What is the InChIKey of methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is OSYPEDNRQDMGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3.ClH/c1-28(2)20-17(21(29)25-16-10-8-15(9-11-16)22(30)31-3)12-18(26-27-20)13-4-6-14(7-5-13)19(23)24;/h4-7,12,15-16H,8-11H2,1-3H3,(H3,23,24)(H,25,29);1H.
What are the key properties of methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 460.97 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 19419768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).