(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19BrClNO — CID 126162571

IUPAC(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2c(C)cc(Cl)cc2[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C20H19BrClNO/c1-11-8-13(22)10-16-14-4-3-5-15(14)20(23-19(11)16)17-9-12(21)6-7-18(17)24-2/h3-4,6-10,14-15,20,23H,5H2,1-2H3/t14-,15+,20-/m1/s1
InChIKeyRSKCYQDLZYNWOI-QEEYODRMSA-N
MW404.74 g/mol
LogP6.25
Rot. Bonds2

About (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126162571) has the molecular formula C20H19BrClNO and a molecular weight of 404.74 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126162571
Molecular FormulaC20H19BrClNO
Molecular Weight404.74 g/mol
Exact Mass403.03
IUPAC Name(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2c(C)cc(Cl)cc2[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C20H19BrClNO/c1-11-8-13(22)10-16-14-4-3-5-15(14)20(23-19(11)16)17-9-12(21)6-7-18(17)24-2/h3-4,6-10,14-15,20,23H,5H2,1-2H3/t14-,15+,20-/m1/s1
InChIKeyRSKCYQDLZYNWOI-QEEYODRMSA-N
XLogP6.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.74
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(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
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969702
(3aR,4S,9bR)-8-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157838
(3aS,4R,9bS)-8-chloro-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164240
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538312
methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126170228
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126180076
(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126178415
(3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171414
(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126162079

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126162571) is (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Br)cc1[C@@H]1Nc2c(C)cc(Cl)cc2[C@@H]2C=CC[C@@H]21.
What is the InChIKey of (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is RSKCYQDLZYNWOI-QEEYODRMSA-N. The full InChI is InChI=1S/C20H19BrClNO/c1-11-8-13(22)10-16-14-4-3-5-15(14)20(23-19(11)16)17-9-12(21)6-7-18(17)24-2/h3-4,6-10,14-15,20,23H,5H2,1-2H3/t14-,15+,20-/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 404.74 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126162571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).