1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C19H22ClN3O3 — CID 4912529

IUPAC1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCC(C)(C)N1C(=O)NC(=O)C2(Cc3c(Cl)cccc3N3CCCC32)C1=O
InChIInChI=1S/C19H22ClN3O3/c1-18(2,3)23-16(25)19(15(24)21-17(23)26)10-11-12(20)6-4-7-13(11)22-9-5-8-14(19)22/h4,6-7,14H,5,8-10H2,1-3H3,(H,21,24,26)
InChIKeyWDFXRWOELWJQGT-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.73
Rot. Bonds

About 1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4912529) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is 1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID4912529
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCC(C)(C)N1C(=O)NC(=O)C2(Cc3c(Cl)cccc3N3CCCC32)C1=O
InChIInChI=1S/C19H22ClN3O3/c1-18(2,3)23-16(25)19(15(24)21-17(23)26)10-11-12(20)6-4-7-13(11)22-9-5-8-14(19)22/h4,6-7,14H,5,8-10H2,1-3H3,(H,21,24,26)
InChIKeyWDFXRWOELWJQGT-UHFFFAOYSA-N
XLogP2.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 4912529) is 1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is CC(C)(C)N1C(=O)NC(=O)C2(Cc3c(Cl)cccc3N3CCCC32)C1=O.
What is the InChIKey of 1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is WDFXRWOELWJQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-18(2,3)23-16(25)19(15(24)21-17(23)26)10-11-12(20)6-4-7-13(11)22-9-5-8-14(19)22/h4,6-7,14H,5,8-10H2,1-3H3,(H,21,24,26).
What are the key properties of 1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 375.86 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 4912529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).