1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone

C22H20BrNO3 — CID 140913463

IUPAC1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1C(c1cc3c(cc1Br)OCO3)N2C
InChIInChI=1S/C22H20BrNO3/c1-12(25)13-6-7-19-16(8-13)14-4-3-5-15(14)22(24(19)2)17-9-20-21(10-18(17)23)27-11-26-20/h3-4,6-10,14-15,22H,5,11H2,1-2H3/t14-,15+,22?/m1/s1
InChIKeyRDPHVERGUXJBSM-VBIGTEDFSA-N
MW426.31 g/mol
LogP5.23
Rot. Bonds2

About 1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone

1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 140913463) has the molecular formula C22H20BrNO3 and a molecular weight of 426.31 g/mol. Its IUPAC name is 1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone
PubChem CID140913463
Molecular FormulaC22H20BrNO3
Molecular Weight426.31 g/mol
Exact Mass425.06
IUPAC Name1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1C(c1cc3c(cc1Br)OCO3)N2C
InChIInChI=1S/C22H20BrNO3/c1-12(25)13-6-7-19-16(8-13)14-4-3-5-15(14)22(24(19)2)17-9-20-21(10-18(17)23)27-11-26-20/h3-4,6-10,14-15,22H,5,11H2,1-2H3/t14-,15+,22?/m1/s1
InChIKeyRDPHVERGUXJBSM-VBIGTEDFSA-N
XLogP5.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 55.23
H-Bond Donors ≤ 50
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,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-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 140913461
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-[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,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 46211120
1-[4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 138726784
1-[(3aS,4R,9bR)-4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 122604024
(3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51422828
(3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11863661
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 27664371

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone?
The IUPAC name of 1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone (CID 140913463) is 1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone.
What is the SMILES notation for 1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone?
The canonical SMILES for 1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1C(c1cc3c(cc1Br)OCO3)N2C.
What is the InChIKey of 1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone?
The InChIKey is RDPHVERGUXJBSM-VBIGTEDFSA-N. The full InChI is InChI=1S/C22H20BrNO3/c1-12(25)13-6-7-19-16(8-13)14-4-3-5-15(14)22(24(19)2)17-9-20-21(10-18(17)23)27-11-26-20/h3-4,6-10,14-15,22H,5,11H2,1-2H3/t14-,15+,22?/m1/s1.
What are the key properties of 1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone?
1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 426.31 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-methyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 140913463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).