(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione

C19H23NO2 — CID 7678233

IUPAC(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
SMILESCC1(C)CC(=O)C2(Cc3ccccc3N3CCC[C@@H]32)C(=O)C1
InChIInChI=1S/C19H23NO2/c1-18(2)11-16(21)19(17(22)12-18)10-13-6-3-4-7-14(13)20-9-5-8-15(19)20/h3-4,6-7,15H,5,8-12H2,1-2H3/t15-/m1/s1
InChIKeyAMAWUTVAPWIUSJ-OAHLLOKOSA-N
MW297.40 g/mol
LogP3.16
Rot. Bonds

About (3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione

(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione (PubChem CID 7678233) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione.

Molecular Properties

Compound Name(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
PubChem CID7678233
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
SMILESCC1(C)CC(=O)C2(Cc3ccccc3N3CCC[C@@H]32)C(=O)C1
InChIInChI=1S/C19H23NO2/c1-18(2)11-16(21)19(17(22)12-18)10-13-6-3-4-7-14(13)20-9-5-8-15(19)20/h3-4,6-7,15H,5,8-12H2,1-2H3/t15-/m1/s1
InChIKeyAMAWUTVAPWIUSJ-OAHLLOKOSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195
(3aS)-5',5'-dimethyl-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7677673
5',5'-dimethyl-3-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,2'-cyclohexane]-1',3'-dione
CID 4874080
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone
CID 164667773
methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate
CID 135031745
(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7678416
(5S,6'aS)-1-cyclopropyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione
CID 41026669
1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 17037322
(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 41025031
(4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11921548
1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 11064422

Frequently Asked Questions

What is the IUPAC name of (3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione?
The IUPAC name of (3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione (CID 7678233) is (3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione.
What is the SMILES notation for (3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione?
The canonical SMILES for (3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione is CC1(C)CC(=O)C2(Cc3ccccc3N3CCC[C@@H]32)C(=O)C1.
What is the InChIKey of (3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione?
The InChIKey is AMAWUTVAPWIUSJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23NO2/c1-18(2)11-16(21)19(17(22)12-18)10-13-6-3-4-7-14(13)20-9-5-8-15(19)20/h3-4,6-7,15H,5,8-12H2,1-2H3/t15-/m1/s1.
What are the key properties of (3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione?
(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione has a molecular weight of 297.40 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 7678233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).