4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine

C25H30N2O3S — CID 51419260

IUPAC4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
SMILESCC(C)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIInChI=1S/C25H30N2O3S/c1-17(2)19-8-11-24-23(16-19)21-4-3-5-22(21)25(26-24)18-6-9-20(10-7-18)31(28,29)27-12-14-30-15-13-27/h3-4,6-11,16-17,21-22,25-26H,5,12-15H2,1-2H3/t21-,22-,25+/m1/s1
InChIKeyGGZBFXYPTZUXKO-RQTOMXEWSA-N
MW438.59 g/mol
LogP4.66
Rot. Bonds4

About 4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine

4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine (PubChem CID 51419260) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
PubChem CID51419260
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
SMILESCC(C)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIInChI=1S/C25H30N2O3S/c1-17(2)19-8-11-24-23(16-19)21-4-3-5-22(21)25(26-24)18-6-9-20(10-7-18)31(28,29)27-12-14-30-15-13-27/h3-4,6-11,16-17,21-22,25-26H,5,12-15H2,1-2H3/t21-,22-,25+/m1/s1
InChIKeyGGZBFXYPTZUXKO-RQTOMXEWSA-N
XLogP4.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.66
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

ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1001055
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-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6978826
4-(4-nitrophenyl)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 5049178
4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239376
2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17239667
4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 1143266
8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236909
4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239503
2-methyl-N-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide
CID 17239154

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine (CID 51419260) is 4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine is CC(C)c1ccc2c(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,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
The InChIKey is GGZBFXYPTZUXKO-RQTOMXEWSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-17(2)19-8-11-24-23(16-19)21-4-3-5-22(21)25(26-24)18-6-9-20(10-7-18)31(28,29)27-12-14-30-15-13-27/h3-4,6-11,16-17,21-22,25-26H,5,12-15H2,1-2H3/t21-,22-,25+/m1/s1.
What are the key properties of 4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine?
4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine has a molecular weight of 438.59 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 51419260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).