N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide

C36H36N6O4 — CID 89301705

About N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide

N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide (PubChem CID 89301705) has the molecular formula C36H36N6O4 and a molecular weight of 616.72 g/mol. Its IUPAC name is N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide.

Molecular Properties

• Compound Name: N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
• PubChem CID: 89301705
• Molecular Formula: C36H36N6O4
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.28
• IUPAC Name: N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
• SMILES: C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(NC=O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C36H36N6O4/c1-2-19-40(36(46)37-21-27-9-4-3-5-10-27)41-24-34(44)42-32(20-26-15-17-30(18-16-26)38-25-43)35(45)39(23-33(41)42)22-29-13-8-12-28-11-6-7-14-31(28)29/h2-18,25,32-33H,1,19-24H2,(H,37,46)(H,38,43)/t32-,33+/m0/s1
• InChIKey: OMKQQRNHORVFFN-JHOUSYSJSA-N
• XLogP: 4.14
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide?

The IUPAC name of N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide (CID 89301705) is N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide.

What is the SMILES notation for N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide?

The canonical SMILES for N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide is C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(NC=O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.

What is the InChIKey of N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide?

The InChIKey is OMKQQRNHORVFFN-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H36N6O4/c1-2-19-40(36(46)37-21-27-9-4-3-5-10-27)41-24-34(44)42-32(20-26-15-17-30(18-16-26)38-25-43)35(45)39(23-33(41)42)22-29-13-8-12-28-11-6-7-14-31(28)29/h2-18,25,32-33H,1,19-24H2,(H,37,46)(H,38,43)/t32-,33+/m0/s1.

What are the key properties of N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide?

N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide has a molecular weight of 616.72 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide is sourced from PubChem (CID 89301705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).