1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

C21H19NO3 — CID 140913461

IUPAC1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1C(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C21H19NO3/c1-12(23)13-5-7-18-17(9-13)15-3-2-4-16(15)21(22-18)14-6-8-19-20(10-14)25-11-24-19/h2-3,5-10,15-16,21-22H,4,11H2,1H3/t15-,16+,21?/m1/s1
InChIKeyNDRUKTXGXGUMFE-ZQIYAJFXSA-N
MW333.39 g/mol
LogP4.44
Rot. Bonds2

About 1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 140913461) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
PubChem CID140913461
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1C(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C21H19NO3/c1-12(23)13-5-7-18-17(9-13)15-3-2-4-16(15)21(22-18)14-6-8-19-20(10-14)25-11-24-19/h2-3,5-10,15-16,21-22H,4,11H2,1H3/t15-,16+,21?/m1/s1
InChIKeyNDRUKTXGXGUMFE-ZQIYAJFXSA-N
XLogP4.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3aS,4R,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 46211119
1-[(3aS,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 154734216
1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 5322399
1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 58230610
1-[(3aS,4S,9bR)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 6988567
1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 46211120
methyl 4-[(3aS,4R,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111452
1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 17238861
1-[(3aS,4R,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 7317056
1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 2865967
1-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 4028840
1-[(3aS,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 740603

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The IUPAC name of 1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (CID 140913461) is 1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.
What is the SMILES notation for 1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The canonical SMILES for 1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1C(c1ccc3c(c1)OCO3)N2.
What is the InChIKey of 1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The InChIKey is NDRUKTXGXGUMFE-ZQIYAJFXSA-N. The full InChI is InChI=1S/C21H19NO3/c1-12(23)13-5-7-18-17(9-13)15-3-2-4-16(15)21(22-18)14-6-8-19-20(10-14)25-11-24-19/h2-3,5-10,15-16,21-22H,4,11H2,1H3/t15-,16+,21?/m1/s1.
What are the key properties of 1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 333.39 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 140913461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).