(4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C27H29N5O5 — CID 100874930

About (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 100874930) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 100874930
• Molecular Formula: C27H29N5O5
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: CC(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C/C=C/c4ccccc4)C[C@H]32)C1=O
• InChI: InChI=1S/C27H29N5O5/c1-18(2)31-25(34)27(24(33)28-26(31)35)16-20-15-21(32(36)37)10-11-22(20)30-14-13-29(17-23(27)30)12-6-9-19-7-4-3-5-8-19/h3-11,15,18,23H,12-14,16-17H2,1-2H3,(H,28,33,35)/b9-6+/t23-,27-/m0/s1
• InChIKey: GZHCOHGDFOZHSR-RBLYKOFKSA-N
• XLogP: 2.83
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The IUPAC name of (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 100874930) is (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

What is the SMILES notation for (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The canonical SMILES for (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CC(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C/C=C/c4ccccc4)C[C@H]32)C1=O.

What is the InChIKey of (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is GZHCOHGDFOZHSR-RBLYKOFKSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-18(2)31-25(34)27(24(33)28-26(31)35)16-20-15-21(32(36)37)10-11-22(20)30-14-13-29(17-23(27)30)12-6-9-19-7-4-3-5-8-19/h3-11,15,18,23H,12-14,16-17H2,1-2H3,(H,28,33,35)/b9-6+/t23-,27-/m0/s1.

What are the key properties of (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

(4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 503.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 100874930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).