(3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H17BrClNO — CID 40632962

IUPAC(3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Cl)c2c1N[C@H](c1ccccc1Br)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H17BrClNO/c1-23-16-10-9-15(21)17-11-6-4-7-12(11)18(22-19(16)17)13-5-2-3-8-14(13)20/h2-6,8-12,18,22H,7H2,1H3/t11-,12+,18-/m0/s1
InChIKeyYNCGFOQAHMGLRL-IUUKEHGRSA-N
MW390.71 g/mol
LogP5.94
Rot. Bonds2

About (3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 40632962) has the molecular formula C19H17BrClNO and a molecular weight of 390.71 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID40632962
Molecular FormulaC19H17BrClNO
Molecular Weight390.71 g/mol
Exact Mass389.02
IUPAC Name(3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Cl)c2c1N[C@H](c1ccccc1Br)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H17BrClNO/c1-23-16-10-9-15(21)17-11-6-4-7-12(11)18(22-19(16)17)13-5-2-3-8-14(13)20/h2-6,8-12,18,22H,7H2,1H3/t11-,12+,18-/m0/s1
InChIKeyYNCGFOQAHMGLRL-IUUKEHGRSA-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

9-chloro-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3787889
(3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7393612
(3aR,4R,9bS)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899081
(4S)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21229929
(3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 797623
(4R)-9-chloro-4-(3-chlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 132790995
6,9-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239520
9-chloro-6-methyl-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241756
(3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 11897124
(3aS,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156774
(3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156772
(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 (3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 40632962) is (3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Cl)c2c1N[C@H](c1ccccc1Br)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is YNCGFOQAHMGLRL-IUUKEHGRSA-N. The full InChI is InChI=1S/C19H17BrClNO/c1-23-16-10-9-15(21)17-11-6-4-7-12(11)18(22-19(16)17)13-5-2-3-8-14(13)20/h2-6,8-12,18,22H,7H2,1H3/t11-,12+,18-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-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,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 40632962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).