(4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C29H26ClN5O6 — CID 100889167

About (4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 100889167) has the molecular formula C29H26ClN5O6 and a molecular weight of 576.01 g/mol. Its IUPAC name is (4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[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,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 100889167
• Molecular Formula: C29H26ClN5O6
• Molecular Weight: 576.01 g/mol
• Exact Mass: 575.16
• IUPAC Name: (4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5Cl)C[C@H]43)C2=O)cc1
• InChI: InChI=1S/C29H26ClN5O6/c1-41-22-9-6-20(7-10-22)34-27(37)29(26(36)31-28(34)38)15-19-14-21(35(39)40)8-11-24(19)33-13-12-32(17-25(29)33)16-18-4-2-3-5-23(18)30/h2-11,14,25H,12-13,15-17H2,1H3,(H,31,36,38)/t25-,29+/m0/s1
• InChIKey: QDMPLIBLICXHAK-ABYGYWHVSA-N
• XLogP: 3.77
• TPSA: 125.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.01
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[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,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 100889167) is (4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[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,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[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,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5Cl)C[C@H]43)C2=O)cc1.

What is the InChIKey of (4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is QDMPLIBLICXHAK-ABYGYWHVSA-N. The full InChI is InChI=1S/C29H26ClN5O6/c1-41-22-9-6-20(7-10-22)34-27(37)29(26(36)31-28(34)38)15-19-14-21(35(39)40)8-11-24(19)33-13-12-32(17-25(29)33)16-18-4-2-3-5-23(18)30/h2-11,14,25H,12-13,15-17H2,1H3,(H,31,36,38)/t25-,29+/m0/s1.

What are the key properties of (4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

(4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[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 576.01 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[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 100889167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).