1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C16H18N4O7 — CID 4912075

IUPAC1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCOC(CN1CC2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)NC2=O)OC
InChIInChI=1S/C16H18N4O7/c1-26-12(27-2)7-19-8-16(13(21)17-15(23)18-14(16)22)6-9-5-10(20(24)25)3-4-11(9)19/h3-5,12H,6-8H2,1-2H3,(H2,17,18,21,22,23)
InChIKeyLYYJYTOKEOEJDM-UHFFFAOYSA-N
MW378.34 g/mol
LogP-0.07
Rot. Bonds5

About 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4912075) has the molecular formula C16H18N4O7 and a molecular weight of 378.34 g/mol. Its IUPAC name is 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID4912075
Molecular FormulaC16H18N4O7
Molecular Weight378.34 g/mol
Exact Mass378.12
IUPAC Name1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCOC(CN1CC2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)NC2=O)OC
InChIInChI=1S/C16H18N4O7/c1-26-12(27-2)7-19-8-16(13(21)17-15(23)18-14(16)22)6-9-5-10(20(24)25)3-4-11(9)19/h3-5,12H,6-8H2,1-2H3,(H2,17,18,21,22,23)
InChIKeyLYYJYTOKEOEJDM-UHFFFAOYSA-N
XLogP-0.07
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4912075) is 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is COC(CN1CC2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)NC2=O)OC.
What is the InChIKey of 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is LYYJYTOKEOEJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7/c1-26-12(27-2)7-19-8-16(13(21)17-15(23)18-14(16)22)6-9-5-10(20(24)25)3-4-11(9)19/h3-5,12H,6-8H2,1-2H3,(H2,17,18,21,22,23).
What are the key properties of 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 378.34 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4912075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).