tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate

C24H30ClN5O4 — CID 177230341

About tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate

tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate (PubChem CID 177230341) has the molecular formula C24H30ClN5O4 and a molecular weight of 487.99 g/mol. Its IUPAC name is tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate
• PubChem CID: 177230341
• Molecular Formula: C24H30ClN5O4
• Molecular Weight: 487.99 g/mol
• Exact Mass: 487.20
• IUPAC Name: tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate
• SMILES: CN(CC/C=C/C(=O)N1CCn2c(C(=O)Nc3ccccc3Cl)cnc2C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30ClN5O4/c1-24(2,3)34-23(33)28(4)12-8-7-11-21(31)29-13-14-30-19(15-26-20(30)16-29)22(32)27-18-10-6-5-9-17(18)25/h5-7,9-11,15H,8,12-14,16H2,1-4H3,(H,27,32)/b11-7+
• InChIKey: CEGOONWOPSFPHF-YRNVUSSQSA-N
• XLogP: 3.94
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.99
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate (CID 177230341) is tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate is CN(CC/C=C/C(=O)N1CCn2c(C(=O)Nc3ccccc3Cl)cnc2C1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate?

The InChIKey is CEGOONWOPSFPHF-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H30ClN5O4/c1-24(2,3)34-23(33)28(4)12-8-7-11-21(31)29-13-14-30-19(15-26-20(30)16-29)22(32)27-18-10-6-5-9-17(18)25/h5-7,9-11,15H,8,12-14,16H2,1-4H3,(H,27,32)/b11-7+.

What are the key properties of tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate?

tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate has a molecular weight of 487.99 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate is sourced from PubChem (CID 177230341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).