(3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C22H19ClNO3S- — CID 11923319

IUPAC(3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESO=C([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(OC3CSC3)c1)N2
InChIInChI=1S/C22H20ClNO3S/c23-19-9-13(22(25)26)8-18-16-5-2-6-17(16)20(24-21(18)19)12-3-1-4-14(7-12)27-15-10-28-11-15/h1-5,7-9,15-17,20,24H,6,10-11H2,(H,25,26)/p-1/t16-,17+,20+/m1/s1
InChIKeyQVQLTGLMGZMBNW-UWVAXJGDSA-M
MW412.92 g/mol
LogP4.02
Rot. Bonds4

About (3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

(3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 11923319) has the molecular formula C22H19ClNO3S- and a molecular weight of 412.92 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID11923319
Molecular FormulaC22H19ClNO3S-
Molecular Weight412.92 g/mol
Exact Mass412.08
IUPAC Name(3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESO=C([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(OC3CSC3)c1)N2
InChIInChI=1S/C22H20ClNO3S/c23-19-9-13(22(25)26)8-18-16-5-2-6-17(16)20(24-21(18)19)12-3-1-4-14(7-12)27-15-10-28-11-15/h1-5,7-9,15-17,20,24H,6,10-11H2,(H,25,26)/p-1/t16-,17+,20+/m1/s1
InChIKeyQVQLTGLMGZMBNW-UWVAXJGDSA-M
XLogP4.02
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4683948
(3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969671
ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6969653
(3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6567155
(3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 6545008
(4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 110209052
(3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1000836
(3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 39373782
(3aR,4R,9bS)-6-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 40729402
(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144781
N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 2972191
(3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 126191302

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of (3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 11923319) is (3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for (3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for (3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is O=C([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(OC3CSC3)c1)N2.
What is the InChIKey of (3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is QVQLTGLMGZMBNW-UWVAXJGDSA-M. The full InChI is InChI=1S/C22H20ClNO3S/c23-19-9-13(22(25)26)8-18-16-5-2-6-17(16)20(24-21(18)19)12-3-1-4-14(7-12)27-15-10-28-11-15/h1-5,7-9,15-17,20,24H,6,10-11H2,(H,25,26)/p-1/t16-,17+,20+/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
(3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 412.92 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 11923319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).