2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide

C34H39N5O2 — CID 67107495

About 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide

2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide (PubChem CID 67107495) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide
• PubChem CID: 67107495
• Molecular Formula: C34H39N5O2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.31
• IUPAC Name: 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide
• SMILES: Cc1cc(C)nc(N2CCCN(c3ccc(NC(=O)C(=O)c4c(C5CCCCC5)cc5ccccn45)cc3)CC2)c1
• InChI: InChI=1S/C34H39N5O2/c1-24-21-25(2)35-31(22-24)38-17-8-16-37(19-20-38)28-14-12-27(13-15-28)36-34(41)33(40)32-30(26-9-4-3-5-10-26)23-29-11-6-7-18-39(29)32/h6-7,11-15,18,21-23,26H,3-5,8-10,16-17,19-20H2,1-2H3,(H,36,41)
• InChIKey: QBUKOYMXVXCKOG-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 69.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide?

The IUPAC name of 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide (CID 67107495) is 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide.

What is the SMILES notation for 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide?

The canonical SMILES for 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide is Cc1cc(C)nc(N2CCCN(c3ccc(NC(=O)C(=O)c4c(C5CCCCC5)cc5ccccn45)cc3)CC2)c1.

What is the InChIKey of 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide?

The InChIKey is QBUKOYMXVXCKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O2/c1-24-21-25(2)35-31(22-24)38-17-8-16-37(19-20-38)28-14-12-27(13-15-28)36-34(41)33(40)32-30(26-9-4-3-5-10-26)23-29-11-6-7-18-39(29)32/h6-7,11-15,18,21-23,26H,3-5,8-10,16-17,19-20H2,1-2H3,(H,36,41).

What are the key properties of 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide?

2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide has a molecular weight of 549.72 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 67107495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).