N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C23H26N2O2S — CID 17244476

IUPACN-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(SC)cc1)N2
InChIInChI=1S/C23H26N2O2S/c1-27-13-12-24-23(26)16-8-11-21-20(14-16)18-4-3-5-19(18)22(25-21)15-6-9-17(28-2)10-7-15/h3-4,6-11,14,18-19,22,25H,5,12-13H2,1-2H3,(H,24,26)
InChIKeyNUOYHHCJAIDNGU-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.61
Rot. Bonds6

About N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17244476) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
PubChem CID17244476
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC NameN-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(SC)cc1)N2
InChIInChI=1S/C23H26N2O2S/c1-27-13-12-24-23(26)16-8-11-21-20(14-16)18-4-3-5-19(18)22(25-21)15-6-9-17(28-2)10-7-15/h3-4,6-11,14,18-19,22,25H,5,12-13H2,1-2H3,(H,24,26)
InChIKeyNUOYHHCJAIDNGU-UHFFFAOYSA-N
XLogP4.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide with MolForge

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Related Compounds

4-[4-(dimethylamino)phenyl]-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17237344
4-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238341
(3aS,4S,9bR)-4-(4-bromophenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 124677917
N-ethyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238179
(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386992
(3aR,4R,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386991
N-ethyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17239175
4-[4-(dimethylamino)phenyl]-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17237345
[2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate
CID 17239937
N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17240880
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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17244476) is N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is COCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(SC)cc1)N2.
What is the InChIKey of N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The InChIKey is NUOYHHCJAIDNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-27-13-12-24-23(26)16-8-11-21-20(14-16)18-4-3-5-19(18)22(25-21)15-6-9-17(28-2)10-7-15/h3-4,6-11,14,18-19,22,25H,5,12-13H2,1-2H3,(H,24,26).
What are the key properties of N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17244476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).