methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate

C27H29N5O4 — CID 19419469

IUPACmethyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)OC)CC3)c(=O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C27H29N5O4/c1-36-27(35)20-11-13-21(14-12-20)30-25(33)22-15-23(18-7-9-19(10-8-18)24(28)29)31-32(26(22)34)16-17-5-3-2-4-6-17/h2-10,15,20-21H,11-14,16H2,1H3,(H3,28,29)(H,30,33)
InChIKeyLXTGHNLUIVCCME-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.70
Rot. Bonds7

About methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 19419469) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID19419469
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Namemethyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)OC)CC3)c(=O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C27H29N5O4/c1-36-27(35)20-11-13-21(14-12-20)30-25(33)22-15-23(18-7-9-19(10-8-18)24(28)29)31-32(26(22)34)16-17-5-3-2-4-6-17/h2-10,15,20-21H,11-14,16H2,1H3,(H3,28,29)(H,30,33)
InChIKeyLXTGHNLUIVCCME-UHFFFAOYSA-N
XLogP2.70
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.70
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate (CID 19419469) is methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)OC)CC3)c(=O)n(Cc3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is LXTGHNLUIVCCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-36-27(35)20-11-13-21(14-12-20)30-25(33)22-15-23(18-7-9-19(10-8-18)24(28)29)31-32(26(22)34)16-17-5-3-2-4-6-17/h2-10,15,20-21H,11-14,16H2,1H3,(H3,28,29)(H,30,33).
What are the key properties of methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19419469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).