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 5305036

IUPAC1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C3(Cc4cc([N+](=O)[O-])ccc4N(CC(C)C)C3C(C)C)C2=O)cc1
InChIInChI=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)
InChIKeyRZBDQFIMCYYPGM-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.92
Rot. Bonds6

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

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 5305036) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 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 Name1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID5305036
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C3(Cc4cc([N+](=O)[O-])ccc4N(CC(C)C)C3C(C)C)C2=O)cc1
InChIInChI=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)
InChIKeyRZBDQFIMCYYPGM-UHFFFAOYSA-N
XLogP3.92
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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 5305036) is 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 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 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)C3(Cc4cc([N+](=O)[O-])ccc4N(CC(C)C)C3C(C)C)C2=O)cc1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
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 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 5305036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).