4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine

C23H25ClN2O3S — CID 1143266

IUPAC4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
SMILESCc1ccc(Cl)c2c1N[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C23H25ClN2O3S/c1-15-5-10-20(24)21-18-3-2-4-19(18)23(25-22(15)21)16-6-8-17(9-7-16)30(27,28)26-11-13-29-14-12-26/h2-3,5-10,18-19,23,25H,4,11-14H2,1H3/t18-,19+,23+/m0/s1
InChIKeySUCJNZHZRLXGME-YCRNBWNJSA-N
MW444.98 g/mol
LogP4.50
Rot. Bonds3

About 4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine

4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine (PubChem CID 1143266) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is 4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
PubChem CID1143266
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC Name4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
SMILESCc1ccc(Cl)c2c1N[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C23H25ClN2O3S/c1-15-5-10-20(24)21-18-3-2-4-19(18)23(25-22(15)21)16-6-8-17(9-7-16)30(27,28)26-11-13-29-14-12-26/h2-3,5-10,18-19,23,25H,4,11-14H2,1H3/t18-,19+,23+/m0/s1
InChIKeySUCJNZHZRLXGME-YCRNBWNJSA-N
XLogP4.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 54.50
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-[(3aS,4R,9bS)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 11905354
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-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 110209040
4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7022214
9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239102
4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 51419260
9-chloro-6-methyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242070
ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1001055
9-chloro-6-methyl-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241756
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123370
(3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 92664459
(3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7437972

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine (CID 1143266) is 4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine is Cc1ccc(Cl)c2c1N[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)[C@@H]1CC=C[C@H]21.
What is the InChIKey of 4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The InChIKey is SUCJNZHZRLXGME-YCRNBWNJSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-15-5-10-20(24)21-18-3-2-4-19(18)23(25-22(15)21)16-6-8-17(9-7-16)30(27,28)26-11-13-29-14-12-26/h2-3,5-10,18-19,23,25H,4,11-14H2,1H3/t18-,19+,23+/m0/s1.
What are the key properties of 4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine has a molecular weight of 444.98 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 1143266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).