(2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C26H30N4O6 — CID 26371168

About (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

(2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 26371168) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
• PubChem CID: 26371168
• Molecular Formula: C26H30N4O6
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.22
• IUPAC Name: (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
• SMILES: COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(CC(C)C)[C@@H]3C(C)C)C2=O)cc1
• InChI: InChI=1S/C26H30N4O6/c1-15(2)14-28-21-11-8-19(30(34)35)12-17(21)13-26(22(28)16(3)4)23(31)27-25(33)29(24(26)32)18-6-9-20(36-5)10-7-18/h6-12,15-16,22H,13-14H2,1-5H3,(H,27,31,33)/t22-,26-/m1/s1
• InChIKey: RZBDQFIMCYYPGM-ATIYNZHBSA-N
• XLogP: 3.92
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	3.92
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 (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The IUPAC name of (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 26371168) is (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

What is the SMILES notation for (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The canonical SMILES for (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(CC(C)C)[C@@H]3C(C)C)C2=O)cc1.

What is the InChIKey of (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The InChIKey is RZBDQFIMCYYPGM-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-15(2)14-28-21-11-8-19(30(34)35)12-17(21)13-26(22(28)16(3)4)23(31)27-25(33)29(24(26)32)18-6-9-20(36-5)10-7-18/h6-12,15-16,22H,13-14H2,1-5H3,(H,27,31,33)/t22-,26-/m1/s1.

What are the key properties of (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

(2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 494.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 26371168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).