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

C24H30N6O2 — CID 19921140

IUPACmethyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2nc3ccc(NCCC4CCC(C(=O)OC)CC4)nc3n2C)cc1
InChIInChI=1S/C24H30N6O2/c1-30-22(17-9-7-16(8-10-17)21(25)26)28-19-11-12-20(29-23(19)30)27-14-13-15-3-5-18(6-4-15)24(31)32-2/h7-12,15,18H,3-6,13-14H2,1-2H3,(H3,25,26)(H,27,29)
InChIKeyWBCSYVFUICPVRS-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.70
Rot. Bonds7

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

methyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate (PubChem CID 19921140) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate
PubChem CID19921140
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Namemethyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2nc3ccc(NCCC4CCC(C(=O)OC)CC4)nc3n2C)cc1
InChIInChI=1S/C24H30N6O2/c1-30-22(17-9-7-16(8-10-17)21(25)26)28-19-11-12-20(29-23(19)30)27-14-13-15-3-5-18(6-4-15)24(31)32-2/h7-12,15,18H,3-6,13-14H2,1-2H3,(H3,25,26)(H,27,29)
InChIKeyWBCSYVFUICPVRS-UHFFFAOYSA-N
XLogP3.70
TPSA118.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.70
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-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate (CID 19921140) is methyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc(-c2nc3ccc(NCCC4CCC(C(=O)OC)CC4)nc3n2C)cc1.
What is the InChIKey of methyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate?
The InChIKey is WBCSYVFUICPVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-30-22(17-9-7-16(8-10-17)21(25)26)28-19-11-12-20(29-23(19)30)27-14-13-15-3-5-18(6-4-15)24(31)32-2/h7-12,15,18H,3-6,13-14H2,1-2H3,(H3,25,26)(H,27,29).
What are the key properties of methyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate?
methyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 19921140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).