4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine

C22H22Cl2N2O3S — CID 110209040

IUPAC4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc([C@@H]2Nc3c(Cl)cc(Cl)cc3C3C=CCC32)cc1)N1CCOCC1
InChIInChI=1S/C22H22Cl2N2O3S/c23-15-12-19-17-2-1-3-18(17)21(25-22(19)20(24)13-15)14-4-6-16(7-5-14)30(27,28)26-8-10-29-11-9-26/h1-2,4-7,12-13,17-18,21,25H,3,8-11H2/t17?,18?,21-/m0/s1
InChIKeyGNZXMZWNKKKIFA-NGICGMGXSA-N
MW465.40 g/mol
LogP4.84
Rot. Bonds3

About 4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine

4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine (PubChem CID 110209040) has the molecular formula C22H22Cl2N2O3S and a molecular weight of 465.40 g/mol. Its IUPAC name is 4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
PubChem CID110209040
Molecular FormulaC22H22Cl2N2O3S
Molecular Weight465.40 g/mol
Exact Mass464.07
IUPAC Name4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc([C@@H]2Nc3c(Cl)cc(Cl)cc3C3C=CCC32)cc1)N1CCOCC1
InChIInChI=1S/C22H22Cl2N2O3S/c23-15-12-19-17-2-1-3-18(17)21(25-22(19)20(24)13-15)14-4-6-16(7-5-14)30(27,28)26-8-10-29-11-9-26/h1-2,4-7,12-13,17-18,21,25H,3,8-11H2/t17?,18?,21-/m0/s1
InChIKeyGNZXMZWNKKKIFA-NGICGMGXSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 1137666
4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 1143266
2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17239667
4-[(3aS,4R,9bR)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7373149
4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 51419260
6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239019
4-[4-[(3aS,4R,9bS)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 11905354
ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1001055
6,8-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242151
4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239376
(3aR,4R,9bS)-6-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 40729402
6,8-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3116381

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine (CID 110209040) is 4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine is O=S(=O)(c1ccc([C@@H]2Nc3c(Cl)cc(Cl)cc3C3C=CCC32)cc1)N1CCOCC1.
What is the InChIKey of 4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The InChIKey is GNZXMZWNKKKIFA-NGICGMGXSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3S/c23-15-12-19-17-2-1-3-18(17)21(25-22(19)20(24)13-15)14-4-6-16(7-5-14)30(27,28)26-8-10-29-11-9-26/h1-2,4-7,12-13,17-18,21,25H,3,8-11H2/t17?,18?,21-/m0/s1.
What are the key properties of 4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine has a molecular weight of 465.40 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 110209040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).