1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C20H27N3O3 — CID 4918367

IUPAC1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O
InChIInChI=1S/C20H27N3O3/c1-4-5-6-7-10-23-18(25)20(17(24)21-19(23)26)12-15-11-14(2)8-9-16(15)22(3)13-20/h8-9,11H,4-7,10,12-13H2,1-3H3,(H,21,24,26)
InChIKeyHPWCENWLYDEAJV-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.63
Rot. Bonds5

About 1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4918367) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID4918367
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O
InChIInChI=1S/C20H27N3O3/c1-4-5-6-7-10-23-18(25)20(17(24)21-19(23)26)12-15-11-14(2)8-9-16(15)22(3)13-20/h8-9,11H,4-7,10,12-13H2,1-3H3,(H,21,24,26)
InChIKeyHPWCENWLYDEAJV-UHFFFAOYSA-N
XLogP2.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4918367) is 1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CCCCCCN1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O.
What is the InChIKey of 1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is HPWCENWLYDEAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-5-6-7-10-23-18(25)20(17(24)21-19(23)26)12-15-11-14(2)8-9-16(15)22(3)13-20/h8-9,11H,4-7,10,12-13H2,1-3H3,(H,21,24,26).
What are the key properties of 1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 357.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4918367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).