ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C25H28N2O5S — CID 1001055

IUPACethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIInChI=1S/C25H28N2O5S/c1-2-32-25(28)18-8-11-23-22(16-18)20-4-3-5-21(20)24(26-23)17-6-9-19(10-7-17)33(29,30)27-12-14-31-15-13-27/h3-4,6-11,16,20-21,24,26H,2,5,12-15H2,1H3/t20-,21-,24-/m1/s1
InChIKeyZLPDFOZLOKQVSV-PQNGQFLHSA-N
MW468.58 g/mol
LogP3.71
Rot. Bonds5

About ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 1001055) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID1001055
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Nameethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIInChI=1S/C25H28N2O5S/c1-2-32-25(28)18-8-11-23-22(16-18)20-4-3-5-21(20)24(26-23)17-6-9-19(10-7-17)33(29,30)27-12-14-31-15-13-27/h3-4,6-11,16,20-21,24,26H,2,5,12-15H2,1H3/t20-,21-,24-/m1/s1
InChIKeyZLPDFOZLOKQVSV-PQNGQFLHSA-N
XLogP3.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136750
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 (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 26108990
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-[(3aS,4R,9bS)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 11905354
(3aR,4R,9bR)-8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7085483
ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1131319
4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770
4-[(3aS,4R,9bS)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235772
morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
CID 17239156
4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 110209040
ethyl 4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2854323

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 1001055) is ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2.
What is the InChIKey of ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is ZLPDFOZLOKQVSV-PQNGQFLHSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-2-32-25(28)18-8-11-23-22(16-18)20-4-3-5-21(20)24(26-23)17-6-9-19(10-7-17)33(29,30)27-12-14-31-15-13-27/h3-4,6-11,16,20-21,24,26H,2,5,12-15H2,1H3/t20-,21-,24-/m1/s1.
What are the key properties of ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 1001055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).