4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

C25H31ClN6O6 — CID 19419462

IUPAC4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c(=O)n(CC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C25H30N6O6.ClH/c26-22(27)16-3-1-15(2-4-16)20-13-19(23(33)28-18-7-5-17(6-8-18)25(35)36)24(34)31(29-20)14-21(32)30-9-11-37-12-10-30;/h1-4,13,17-18H,5-12,14H2,(H3,26,27)(H,28,33)(H,35,36);1H
InChIKeyPPZLTXYLHKABNZ-UHFFFAOYSA-N
MW547.01 g/mol
LogP0.85
Rot. Bonds7

About 4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 19419462) has the molecular formula C25H31ClN6O6 and a molecular weight of 547.01 g/mol. Its IUPAC name is 4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID19419462
Molecular FormulaC25H31ClN6O6
Molecular Weight547.01 g/mol
Exact Mass546.20
IUPAC Name4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c(=O)n(CC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C25H30N6O6.ClH/c26-22(27)16-3-1-15(2-4-16)20-13-19(23(33)28-18-7-5-17(6-8-18)25(35)36)24(34)31(29-20)14-21(32)30-9-11-37-12-10-30;/h1-4,13,17-18H,5-12,14H2,(H3,26,27)(H,28,33)(H,35,36);1H
InChIKeyPPZLTXYLHKABNZ-UHFFFAOYSA-N
XLogP0.85
TPSA180.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.01
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 19419462) is 4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c(=O)n(CC(=O)N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is PPZLTXYLHKABNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O6.ClH/c26-22(27)16-3-1-15(2-4-16)20-13-19(23(33)28-18-7-5-17(6-8-18)25(35)36)24(34)31(29-20)14-21(32)30-9-11-37-12-10-30;/h1-4,13,17-18H,5-12,14H2,(H3,26,27)(H,28,33)(H,35,36);1H.
What are the key properties of 4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 547.01 g/mol, XLogP of 0.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 19419462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).