[4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate

C23H25NO4 — CID 17239852

IUPAC[4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate
SMILESCCOc1cccc2c1NC(c1ccc(OC(C)=O)c(OC)c1)C1CC=CC21
InChIInChI=1S/C23H25NO4/c1-4-27-20-10-6-9-18-16-7-5-8-17(16)22(24-23(18)20)15-11-12-19(28-14(2)25)21(13-15)26-3/h5-7,9-13,16-17,22,24H,4,8H2,1-3H3
InChIKeyUPAWCJAQFLKXJU-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.85
Rot. Bonds5

About [4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate

[4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate (PubChem CID 17239852) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate
PubChem CID17239852
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate
SMILESCCOc1cccc2c1NC(c1ccc(OC(C)=O)c(OC)c1)C1CC=CC21
InChIInChI=1S/C23H25NO4/c1-4-27-20-10-6-9-18-16-7-5-8-17(16)22(24-23(18)20)15-11-12-19(28-14(2)25)21(13-15)26-3/h5-7,9-13,16-17,22,24H,4,8H2,1-3H3
InChIKeyUPAWCJAQFLKXJU-UHFFFAOYSA-N
XLogP4.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17237764
6-ethoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236305
methyl 4-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6543317
(3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144457
[2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate
CID 17239817
(3aR,4S,9bR)-6-ethoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146089
(3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126161447
4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241940
[2-methoxy-4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate
CID 17239826
4-(3,4-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241897
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123445
4-[(3aR,4S,9bS)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11859312

Frequently Asked Questions

What is the IUPAC name of [4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate (CID 17239852) is [4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate is CCOc1cccc2c1NC(c1ccc(OC(C)=O)c(OC)c1)C1CC=CC21.
What is the InChIKey of [4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate?
The InChIKey is UPAWCJAQFLKXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-4-27-20-10-6-9-18-16-7-5-8-17(16)22(24-23(18)20)15-11-12-19(28-14(2)25)21(13-15)26-3/h5-7,9-13,16-17,22,24H,4,8H2,1-3H3.
What are the key properties of [4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate?
[4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate has a molecular weight of 379.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 17239852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).