2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol

C22H22Cl2N2O4S — CID 17239667

IUPAC2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
SMILESO=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1cc(Cl)cc(Cl)c1O)N2)N1CCOCC1
InChIInChI=1S/C22H22Cl2N2O4S/c23-13-10-18(22(27)19(24)11-13)21-16-3-1-2-15(16)17-12-14(4-5-20(17)25-21)31(28,29)26-6-8-30-9-7-26/h1-2,4-5,10-12,15-16,21,25,27H,3,6-9H2
InChIKeyHEOYLKXJQFXWOF-UHFFFAOYSA-N
MW481.40 g/mol
LogP4.55
Rot. Bonds3

About 2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol

2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (PubChem CID 17239667) has the molecular formula C22H22Cl2N2O4S and a molecular weight of 481.40 g/mol. Its IUPAC name is 2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.

Molecular Properties

Compound Name2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
PubChem CID17239667
Molecular FormulaC22H22Cl2N2O4S
Molecular Weight481.40 g/mol
Exact Mass480.07
IUPAC Name2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
SMILESO=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1cc(Cl)cc(Cl)c1O)N2)N1CCOCC1
InChIInChI=1S/C22H22Cl2N2O4S/c23-13-10-18(22(27)19(24)11-13)21-16-3-1-2-15(16)17-12-14(4-5-20(17)25-21)31(28,29)26-6-8-30-9-7-26/h1-2,4-5,10-12,15-16,21,25,27H,3,6-9H2
InChIKeyHEOYLKXJQFXWOF-UHFFFAOYSA-N
XLogP4.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(4R)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 110209040
4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol
CID 17236746
2,4-dichloro-6-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17239631
8-(azepan-1-ylsulfonyl)-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243013
4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 51419260
4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239376
4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239511
2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17239638
[4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 17239754
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-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 7472120
2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
CID 17239625

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The IUPAC name of 2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (CID 17239667) is 2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.
What is the SMILES notation for 2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The canonical SMILES for 2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1cc(Cl)cc(Cl)c1O)N2)N1CCOCC1.
What is the InChIKey of 2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The InChIKey is HEOYLKXJQFXWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4S/c23-13-10-18(22(27)19(24)11-13)21-16-3-1-2-15(16)17-12-14(4-5-20(17)25-21)31(28,29)26-6-8-30-9-7-26/h1-2,4-5,10-12,15-16,21,25,27H,3,6-9H2.
What are the key properties of 2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol has a molecular weight of 481.40 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is sourced from PubChem (CID 17239667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).