6-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 155531876

About 6-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

6-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 155531876) has the molecular formula C₃₀H₃₈ClN₅O and a molecular weight of 520.12 g/mol. Its IUPAC name is 6-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: 6-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: 155531876
• Molecular Formula: C₃₀H₃₈ClN₅O
• Molecular Weight: 520.12 g/mol
• Exact Mass: 519.28
• IUPAC Name: 6-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: CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3CCC2CN3CC2CCCCC2)cc1
• InChI: InChI=1S/C30H38ClN5O/c1-2-27-29(36-18-23(31)10-15-28(36)33-27)30(37)32-16-21-8-11-24(12-9-21)35-20-25-13-14-26(35)19-34(25)17-22-6-4-3-5-7-22/h8-12,15,18,22,25-26H,2-7,13-14,16-17,19-20H2,1H3,(H,32,37)
• InChIKey: IYHLTSOXNIOHSF-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 6-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 6-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 155531876) is 6-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 6-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 6-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 CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3CCC2CN3CC2CCCCC2)cc1.

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

What are the key properties of 6-chloro-N-[[4-[5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

6-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 6-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 155531876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155531876 — identifiers, structure, computed properties (public domain)

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