(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19BrClNO2 — CID 126191107

IUPAC(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC
InChIInChI=1S/C20H19BrClNO2/c1-24-18-9-11(8-16(21)20(18)25-2)19-14-5-3-4-13(14)15-10-12(22)6-7-17(15)23-19/h3-4,6-10,13-14,19,23H,5H2,1-2H3/t13-,14+,19+/m1/s1
InChIKeyOLJIRWFMBPEWOK-TYILLQQXSA-N
MW420.73 g/mol
LogP5.95
Rot. Bonds3

About (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126191107) has the molecular formula C20H19BrClNO2 and a molecular weight of 420.73 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126191107
Molecular FormulaC20H19BrClNO2
Molecular Weight420.73 g/mol
Exact Mass419.03
IUPAC Name(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC
InChIInChI=1S/C20H19BrClNO2/c1-24-18-9-11(8-16(21)20(18)25-2)19-14-5-3-4-13(14)15-10-12(22)6-7-17(15)23-19/h3-4,6-10,13-14,19,23H,5H2,1-2H3/t13-,14+,19+/m1/s1
InChIKeyOLJIRWFMBPEWOK-TYILLQQXSA-N
XLogP5.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 55.95
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'}

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Related Compounds

(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160101
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126175166
8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236876
4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2980676
(3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 94842623
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 27136786
(3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159009
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11900284
(3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7373943
(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7373947
(3aR,4R,9bS)-8-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40718484
(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126191866

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126191107) is (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC.
What is the InChIKey of (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is OLJIRWFMBPEWOK-TYILLQQXSA-N. The full InChI is InChI=1S/C20H19BrClNO2/c1-24-18-9-11(8-16(21)20(18)25-2)19-14-5-3-4-13(14)15-10-12(22)6-7-17(15)23-19/h3-4,6-10,13-14,19,23H,5H2,1-2H3/t13-,14+,19+/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 420.73 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126191107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).