propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C22H21Cl2NO2 — CID 17241407

IUPACpropyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C22H21Cl2NO2/c1-2-10-27-22(26)13-6-9-20-18(11-13)15-4-3-5-16(15)21(25-20)17-8-7-14(23)12-19(17)24/h3-4,6-9,11-12,15-16,21,25H,2,5,10H2,1H3
InChIKeyPYZXIKCOFPJYMR-UHFFFAOYSA-N
MW402.32 g/mol
LogP6.39
Rot. Bonds4

About propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 17241407) has the molecular formula C22H21Cl2NO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Namepropyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID17241407
Molecular FormulaC22H21Cl2NO2
Molecular Weight402.32 g/mol
Exact Mass401.09
IUPAC Namepropyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C22H21Cl2NO2/c1-2-10-27-22(26)13-6-9-20-18(11-13)15-4-3-5-16(15)21(25-20)17-8-7-14(23)12-19(17)24/h3-4,6-9,11-12,15-16,21,25H,2,5,10H2,1H3
InChIKeyPYZXIKCOFPJYMR-UHFFFAOYSA-N
XLogP6.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 56.39
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 propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate with MolForge

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Related Compounds

ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7182293
4-(2,4-dichlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241503
4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241512
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 7264172
(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-N-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 46890751
propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17237562
propyl 4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17243483
N-tert-butyl-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241505
(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
[(3aS,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone
CID 7897260
8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241494

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 17241407) is propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is CCCOC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2.
What is the InChIKey of propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is PYZXIKCOFPJYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO2/c1-2-10-27-22(26)13-6-9-20-18(11-13)15-4-3-5-16(15)21(25-20)17-8-7-14(23)12-19(17)24/h3-4,6-9,11-12,15-16,21,25H,2,5,10H2,1H3.
What are the key properties of propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 402.32 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 17241407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).