7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

C30H38ClN5O — CID 155544738

About 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155544738) has the molecular formula C30H38ClN5O and a molecular weight of 520.12 g/mol. Its IUPAC name is 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 155544738
• Molecular Formula: C30H38ClN5O
• Molecular Weight: 520.12 g/mol
• Exact Mass: 519.28
• IUPAC Name: 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CC3CCC2CN3CC2CCCCC2)cc1
• InChI: InChI=1S/C30H38ClN5O/c1-2-27-29(35-15-14-23(31)16-28(35)33-27)30(37)32-17-21-8-10-24(11-9-21)36-20-25-12-13-26(36)19-34(25)18-22-6-4-3-5-7-22/h8-11,14-16,22,25-26H,2-7,12-13,17-20H2,1H3,(H,32,37)
• InChIKey: CQGNRQOEAUDBSD-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.12
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (CID 155544738) is 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CC3CCC2CN3CC2CCCCC2)cc1.

What is the InChIKey of 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is CQGNRQOEAUDBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O/c1-2-27-29(35-15-14-23(31)16-28(35)33-27)30(37)32-17-21-8-10-24(11-9-21)36-20-25-12-13-26(36)19-34(25)18-22-6-4-3-5-7-22/h8-11,14-16,22,25-26H,2-7,12-13,17-20H2,1H3,(H,32,37).

What are the key properties of 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 520.12 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155544738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).