4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid

C23H28N6O2 — CID 19921545

IUPAC4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3ccc(N(C)CC4CCC(C(=O)O)CC4)nc3n2C)cc1
InChIInChI=1S/C23H28N6O2/c1-28(13-14-3-5-17(6-4-14)23(30)31)19-12-11-18-22(27-19)29(2)21(26-18)16-9-7-15(8-10-16)20(24)25/h7-12,14,17H,3-6,13H2,1-2H3,(H3,24,25)(H,30,31)
InChIKeyZFPCEDSZXRDMFV-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.25
Rot. Bonds6

About 4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 19921545) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID19921545
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3ccc(N(C)CC4CCC(C(=O)O)CC4)nc3n2C)cc1
InChIInChI=1S/C23H28N6O2/c1-28(13-14-3-5-17(6-4-14)23(30)31)19-12-11-18-22(27-19)29(2)21(26-18)16-9-7-15(8-10-16)20(24)25/h7-12,14,17H,3-6,13H2,1-2H3,(H3,24,25)(H,30,31)
InChIKeyZFPCEDSZXRDMFV-UHFFFAOYSA-N
XLogP3.25
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid (CID 19921545) is 4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid is [H]/N=C(\N)c1ccc(-c2nc3ccc(N(C)CC4CCC(C(=O)O)CC4)nc3n2C)cc1.
What is the InChIKey of 4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZFPCEDSZXRDMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-28(13-14-3-5-17(6-4-14)23(30)31)19-12-11-18-22(27-19)29(2)21(26-18)16-9-7-15(8-10-16)20(24)25/h7-12,14,17H,3-6,13H2,1-2H3,(H3,24,25)(H,30,31).
What are the key properties of 4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 420.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19921545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).