(4'aR,5S)-3'-(1,3-benzothiazol-2-yl)-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

C29H24N6O6S — CID 100890130

About (4'aR,5S)-3'-(1,3-benzothiazol-2-yl)-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,5S)-3'-(1,3-benzothiazol-2-yl)-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 100890130) has the molecular formula C29H24N6O6S and a molecular weight of 584.61 g/mol. Its IUPAC name is (4'aR,5S)-3'-(1,3-benzothiazol-2-yl)-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,5S)-3'-(1,3-benzothiazol-2-yl)-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: 100890130
• Molecular Formula: C29H24N6O6S
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.15
• IUPAC Name: (4'aR,5S)-3'-(1,3-benzothiazol-2-yl)-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(c5nc6ccccc6s5)C[C@H]43)C2=O)cc1
• InChI: InChI=1S/C29H24N6O6S/c1-41-20-9-6-18(7-10-20)34-26(37)29(25(36)31-27(34)38)15-17-14-19(35(39)40)8-11-22(17)33-13-12-32(16-24(29)33)28-30-21-4-2-3-5-23(21)42-28/h2-11,14,24H,12-13,15-16H2,1H3,(H,31,36,38)/t24-,29-/m0/s1
• InChIKey: ZXLRVMZOFLKKEY-OUTSHDOLSA-N
• XLogP: 3.73
• TPSA: 138.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-3'-(1,3-benzothiazol-2-yl)-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,5S)-3'-(1,3-benzothiazol-2-yl)-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 100890130) is (4'aR,5S)-3'-(1,3-benzothiazol-2-yl)-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,5S)-3'-(1,3-benzothiazol-2-yl)-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,5S)-3'-(1,3-benzothiazol-2-yl)-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(c5nc6ccccc6s5)C[C@H]43)C2=O)cc1.

What is the InChIKey of (4'aR,5S)-3'-(1,3-benzothiazol-2-yl)-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 ZXLRVMZOFLKKEY-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H24N6O6S/c1-41-20-9-6-18(7-10-20)34-26(37)29(25(36)31-27(34)38)15-17-14-19(35(39)40)8-11-22(17)33-13-12-32(16-24(29)33)28-30-21-4-2-3-5-23(21)42-28/h2-11,14,24H,12-13,15-16H2,1H3,(H,31,36,38)/t24-,29-/m0/s1.

What are the key properties of (4'aR,5S)-3'-(1,3-benzothiazol-2-yl)-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,5S)-3'-(1,3-benzothiazol-2-yl)-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 584.61 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5S)-3'-(1,3-benzothiazol-2-yl)-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 100890130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).