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

C24H28N2O3S — CID 1137666

IUPAC4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
SMILESCc1cc(C)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIInChI=1S/C24H28N2O3S/c1-16-14-17(2)23-22(15-16)20-4-3-5-21(20)24(25-23)18-6-8-19(9-7-18)30(27,28)26-10-12-29-13-11-26/h3-4,6-9,14-15,20-21,24-25H,5,10-13H2,1-2H3/t20-,21+,24-/m0/s1
InChIKeyNLQGZVKXLTWART-IMSXRSKXSA-N
MW424.57 g/mol
LogP4.15
Rot. Bonds3

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

4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine (PubChem CID 1137666) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
PubChem CID1137666
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
SMILESCc1cc(C)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIInChI=1S/C24H28N2O3S/c1-16-14-17(2)23-22(15-16)20-4-3-5-21(20)24(25-23)18-6-8-19(9-7-18)30(27,28)26-10-12-29-13-11-26/h3-4,6-9,14-15,20-21,24-25H,5,10-13H2,1-2H3/t20-,21+,24-/m0/s1
InChIKeyNLQGZVKXLTWART-IMSXRSKXSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.15
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-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 110209040
4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 1143266
4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 51419260
ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1001055
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655748
(3aS,4R,9bS)-8-chloro-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164240
8-(4-methylpiperazin-1-yl)sulfonyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237928
4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17238197
(3aS,4R,9bR)-4-(4-fluorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7442153
2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17239667
(3aS,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29121824

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine (CID 1137666) is 4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine is Cc1cc(C)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2.
What is the InChIKey of 4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The InChIKey is NLQGZVKXLTWART-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16-14-17(2)23-22(15-16)20-4-3-5-21(20)24(25-23)18-6-8-19(9-7-18)30(27,28)26-10-12-29-13-11-26/h3-4,6-9,14-15,20-21,24-25H,5,10-13H2,1-2H3/t20-,21+,24-/m0/s1.
What are the key properties of 4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine has a molecular weight of 424.57 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,4R,9bS)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 1137666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).