(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H18BrNO — CID 6969702

IUPAC(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2ccccc2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C19H18BrNO/c1-22-18-10-9-12(20)11-16(18)19-15-7-4-6-13(15)14-5-2-3-8-17(14)21-19/h2-6,8-11,13,15,19,21H,7H2,1H3/t13-,15+,19-/m1/s1
InChIKeyDBZMXTDYYUBSSU-FRIZHTMISA-N
MW356.26 g/mol
LogP5.28
Rot. Bonds2

About (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6969702) has the molecular formula C19H18BrNO and a molecular weight of 356.26 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID6969702
Molecular FormulaC19H18BrNO
Molecular Weight356.26 g/mol
Exact Mass355.06
IUPAC Name(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2ccccc2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C19H18BrNO/c1-22-18-10-9-12(20)11-16(18)19-15-7-4-6-13(15)14-5-2-3-8-17(14)21-19/h2-6,8-11,13,15,19,21H,7H2,1H3/t13-,15+,19-/m1/s1
InChIKeyDBZMXTDYYUBSSU-FRIZHTMISA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.26
LogP ≤ 55.28
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'}

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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-8-carboxylate
CID 11904095
8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236876
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538389
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538363
(3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11904121
(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126162571
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538599
(3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157371
(3aR,4R,9bR)-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7111385

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6969702) is (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Br)cc1[C@@H]1Nc2ccccc2[C@H]2C=CC[C@@H]21.
What is the InChIKey of (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is DBZMXTDYYUBSSU-FRIZHTMISA-N. The full InChI is InChI=1S/C19H18BrNO/c1-22-18-10-9-12(20)11-16(18)19-15-7-4-6-13(15)14-5-2-3-8-17(14)21-19/h2-6,8-11,13,15,19,21H,7H2,1H3/t13-,15+,19-/m1/s1.
What are the key properties of (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 356.26 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6969702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).