(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20ClNO — CID 21215767

IUPAC(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1ccc2c(c1)C1C=CCC1[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C20H20ClNO/c1-2-23-15-10-11-19-18(12-15)16-4-3-5-17(16)20(22-19)13-6-8-14(21)9-7-13/h3-4,6-12,16-17,20,22H,2,5H2,1H3/t16?,17?,20-/m1/s1
InChIKeyQXCVXDWBEVDVHY-LBXVMSDZSA-N
MW325.84 g/mol
LogP5.57
Rot. Bonds3

About (4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 21215767) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID21215767
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1ccc2c(c1)C1C=CCC1[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C20H20ClNO/c1-2-23-15-10-11-19-18(12-15)16-4-3-5-17(16)20(22-19)13-6-8-14(21)9-7-13/h3-4,6-12,16-17,20,22H,2,5H2,1H3/t16?,17?,20-/m1/s1
InChIKeyQXCVXDWBEVDVHY-LBXVMSDZSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.84
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239422
4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17242150
(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678056
(3aR,4R,9bR)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6919311
(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 668739
8-ethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243925
4-(4-chlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
CID 17239339
6,8-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242151
7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242172
(3aR,4R,9bS)-4-(4-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11880302
8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236337
3-(8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-9-ethylcarbazole
CID 17237032

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 21215767) is (4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1ccc2c(c1)C1C=CCC1[C@@H](c1ccc(Cl)cc1)N2.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is QXCVXDWBEVDVHY-LBXVMSDZSA-N. The full InChI is InChI=1S/C20H20ClNO/c1-2-23-15-10-11-19-18(12-15)16-4-3-5-17(16)20(22-19)13-6-8-14(21)9-7-13/h3-4,6-12,16-17,20,22H,2,5H2,1H3/t16?,17?,20-/m1/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 325.84 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 21215767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).