methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C20H17Cl2NO2 — CID 2915484

IUPACmethyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCOC(=O)c1cccc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21
InChIInChI=1S/C20H17Cl2NO2/c1-25-20(24)16-7-3-6-14-12-4-2-5-13(12)18(23-19(14)16)15-9-8-11(21)10-17(15)22/h2-4,6-10,12-13,18,23H,5H2,1H3
InChIKeyYSGXVDFQKIZNCE-UHFFFAOYSA-N
MW374.27 g/mol
LogP5.61
Rot. Bonds2

About methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 2915484) has the molecular formula C20H17Cl2NO2 and a molecular weight of 374.27 g/mol. Its IUPAC name is methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID2915484
Molecular FormulaC20H17Cl2NO2
Molecular Weight374.27 g/mol
Exact Mass373.06
IUPAC Namemethyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCOC(=O)c1cccc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21
InChIInChI=1S/C20H17Cl2NO2/c1-25-20(24)16-7-3-6-14-12-4-2-5-13(12)18(23-19(14)16)15-9-8-11(21)10-17(15)22/h2-4,6-10,12-13,18,23H,5H2,1H3
InChIKeyYSGXVDFQKIZNCE-UHFFFAOYSA-N
XLogP5.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 17238575
methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7214719
methyl (3aR,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 40655194
(3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 6979479
methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 6559759
methyl (3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 124677906
[4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
CID 17241446
[(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
CID 41316057
(2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7897264
(2-methoxycarbonylphenyl) (3aS,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6561868
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 4659873
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136762

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 2915484) is methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is COC(=O)c1cccc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21.
What is the InChIKey of methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is YSGXVDFQKIZNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO2/c1-25-20(24)16-7-3-6-14-12-4-2-5-13(12)18(23-19(14)16)15-9-8-11(21)10-17(15)22/h2-4,6-10,12-13,18,23H,5H2,1H3.
What are the key properties of methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 374.27 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 2915484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).