[2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate

C26H30N2O5 — CID 17239937

IUPAC[2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate
SMILESCOCCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(OC(C)=O)c(OC)c1)N2
InChIInChI=1S/C26H30N2O5/c1-16(29)33-23-11-9-17(15-24(23)32-3)25-20-7-4-6-19(20)21-14-18(8-10-22(21)28-25)26(30)27-12-5-13-31-2/h4,6,8-11,14-15,19-20,25,28H,5,7,12-13H2,1-3H3,(H,27,30)
InChIKeyLTPKMFRRZGBUPH-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.21
Rot. Bonds8

About [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate

[2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate (PubChem CID 17239937) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate
PubChem CID17239937
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name[2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate
SMILESCOCCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(OC(C)=O)c(OC)c1)N2
InChIInChI=1S/C26H30N2O5/c1-16(29)33-23-11-9-17(15-24(23)32-3)25-20-7-4-6-19(20)21-14-18(8-10-22(21)28-25)26(30)27-12-5-13-31-2/h4,6,8-11,14-15,19-20,25,28H,5,7,12-13H2,1-3H3,(H,27,30)
InChIKeyLTPKMFRRZGBUPH-UHFFFAOYSA-N
XLogP4.21
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate 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-(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
[2-methoxy-4-[8-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate
CID 17239943
4-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771381
N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17244476
4-[4-(dimethylamino)phenyl]-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17237344
N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17240880
1-[(3aR,4R,9bR)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 7111437
N-tert-butyl-4-(4-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238335
1-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 4028840
(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386992
N-ethyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238179

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate (CID 17239937) is [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate is COCCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(OC(C)=O)c(OC)c1)N2.
What is the InChIKey of [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate?
The InChIKey is LTPKMFRRZGBUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-16(29)33-23-11-9-17(15-24(23)32-3)25-20-7-4-6-19(20)21-14-18(8-10-22(21)28-25)26(30)27-12-5-13-31-2/h4,6,8-11,14-15,19-20,25,28H,5,7,12-13H2,1-3H3,(H,27,30).
What are the key properties of [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate?
[2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate has a molecular weight of 450.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[8-(3-methoxypropylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate is sourced from PubChem (CID 17239937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).