1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C26H30N4O5 — CID 4970600

IUPAC1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCCCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)C1CCC
InChIInChI=1S/C26H30N4O5/c1-3-5-14-28-21-13-12-20(30(34)35)15-19(21)16-26(22(28)9-4-2)23(31)27-25(33)29(24(26)32)17-18-10-7-6-8-11-18/h6-8,10-13,15,22H,3-5,9,14,16-17H2,1-2H3,(H,27,31,33)
InChIKeyFXMQFUVZDQRIIR-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.19
Rot. Bonds8

About 1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4970600) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID4970600
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCCCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)C1CCC
InChIInChI=1S/C26H30N4O5/c1-3-5-14-28-21-13-12-20(30(34)35)15-19(21)16-26(22(28)9-4-2)23(31)27-25(33)29(24(26)32)17-18-10-7-6-8-11-18/h6-8,10-13,15,22H,3-5,9,14,16-17H2,1-2H3,(H,27,31,33)
InChIKeyFXMQFUVZDQRIIR-UHFFFAOYSA-N
XLogP4.19
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4970600) is 1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CCCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)C1CCC.
What is the InChIKey of 1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is FXMQFUVZDQRIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-3-5-14-28-21-13-12-20(30(34)35)15-19(21)16-26(22(28)9-4-2)23(31)27-25(33)29(24(26)32)17-18-10-7-6-8-11-18/h6-8,10-13,15,22H,3-5,9,14,16-17H2,1-2H3,(H,27,31,33).
What are the key properties of 1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 478.55 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4970600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).