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

C19H17BrClNO — CID 7373947

IUPAC(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2C=CC[C@H]21
InChIInChI=1S/C19H17BrClNO/c1-23-18-8-5-11(20)9-16(18)19-14-4-2-3-13(14)15-10-12(21)6-7-17(15)22-19/h2-3,5-10,13-14,19,22H,4H2,1H3/t13-,14-,19-/m1/s1
InChIKeyOETMSCHDQYEHFZ-PJIJBLCYSA-N
MW390.71 g/mol
LogP5.94
Rot. Bonds2

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

(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7373947) has the molecular formula C19H17BrClNO and a molecular weight of 390.71 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7373947
Molecular FormulaC19H17BrClNO
Molecular Weight390.71 g/mol
Exact Mass389.02
IUPAC Name(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2C=CC[C@H]21
InChIInChI=1S/C19H17BrClNO/c1-23-18-8-5-11(20)9-16(18)19-14-4-2-3-13(14)15-10-12(21)6-7-17(15)22-19/h2-3,5-10,13-14,19,22H,4H2,1H3/t13-,14-,19-/m1/s1
InChIKeyOETMSCHDQYEHFZ-PJIJBLCYSA-N
XLogP5.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.71
LogP ≤ 55.94
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
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969702
(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
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11904095
(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126162571
(3aS,4S,9bS)-4-(4-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11898166
8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236876
(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126191107
(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
(3aR,4R,9bS)-8-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40718484

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7373947) is (3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Br)cc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2C=CC[C@H]21.
What is the InChIKey of (3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is OETMSCHDQYEHFZ-PJIJBLCYSA-N. The full InChI is InChI=1S/C19H17BrClNO/c1-23-18-8-5-11(20)9-16(18)19-14-4-2-3-13(14)15-10-12(21)6-7-17(15)22-19/h2-3,5-10,13-14,19,22H,4H2,1H3/t13-,14-,19-/m1/s1.
What are the key properties of (3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 390.71 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7373947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).