methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate

C22H26N6O2 — CID 19921311

IUPACmethyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2nc3ccc(NC4CCC(C(=O)OC)CC4)nc3n2C)cc1
InChIInChI=1S/C22H26N6O2/c1-28-20(14-5-3-13(4-6-14)19(23)24)26-17-11-12-18(27-21(17)28)25-16-9-7-15(8-10-16)22(29)30-2/h3-6,11-12,15-16H,7-10H2,1-2H3,(H3,23,24)(H,25,27)
InChIKeyNSGRWWGEHARXOR-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.06
Rot. Bonds5

About methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate

methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate (PubChem CID 19921311) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate
PubChem CID19921311
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Namemethyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2nc3ccc(NC4CCC(C(=O)OC)CC4)nc3n2C)cc1
InChIInChI=1S/C22H26N6O2/c1-28-20(14-5-3-13(4-6-14)19(23)24)26-17-11-12-18(27-21(17)28)25-16-9-7-15(8-10-16)22(29)30-2/h3-6,11-12,15-16H,7-10H2,1-2H3,(H3,23,24)(H,25,27)
InChIKeyNSGRWWGEHARXOR-UHFFFAOYSA-N
XLogP3.06
TPSA118.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.06
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-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate (CID 19921311) is methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc(-c2nc3ccc(NC4CCC(C(=O)OC)CC4)nc3n2C)cc1.
What is the InChIKey of methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is NSGRWWGEHARXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-28-20(14-5-3-13(4-6-14)19(23)24)26-17-11-12-18(27-21(17)28)25-16-9-7-15(8-10-16)22(29)30-2/h3-6,11-12,15-16H,7-10H2,1-2H3,(H3,23,24)(H,25,27).
What are the key properties of methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate?
methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19921311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).