1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone

C16H19NO2 — CID 164667773

IUPAC1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone
SMILESCC(=O)C1(C(C)=O)Cc2ccccc2N2CCCC21
InChIInChI=1S/C16H19NO2/c1-11(18)16(12(2)19)10-13-6-3-4-7-14(13)17-9-5-8-15(16)17/h3-4,6-7,15H,5,8-10H2,1-2H3
InChIKeyKGLGWJUHLPXZCN-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.38
Rot. Bonds2

About 1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone

1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone (PubChem CID 164667773) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone
PubChem CID164667773
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone
SMILESCC(=O)C1(C(C)=O)Cc2ccccc2N2CCCC21
InChIInChI=1S/C16H19NO2/c1-11(18)16(12(2)19)10-13-6-3-4-7-14(13)17-9-5-8-15(16)17/h3-4,6-7,15H,5,8-10H2,1-2H3
InChIKeyKGLGWJUHLPXZCN-UHFFFAOYSA-N
XLogP2.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.38
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

(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7678233
spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195
(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
methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate
CID 135031745
(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 40921499
1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 11064422
(3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide
CID 7647555
(3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide
CID 11919026
(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
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
4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 4782707
(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 40730381

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone?
The IUPAC name of 1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone (CID 164667773) is 1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone is CC(=O)C1(C(C)=O)Cc2ccccc2N2CCCC21.
What is the InChIKey of 1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone?
The InChIKey is KGLGWJUHLPXZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11(18)16(12(2)19)10-13-6-3-4-7-14(13)17-9-5-8-15(16)17/h3-4,6-7,15H,5,8-10H2,1-2H3.
What are the key properties of 1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone?
1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone has a molecular weight of 257.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone is sourced from PubChem (CID 164667773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).