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

C25H28N2O4 — CID 17239925

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

[2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate (PubChem CID 17239925) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate
• PubChem CID: 17239925
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate
• SMILES: COc1cc(C2Nc3ccc(NC(=O)C(C)C)cc3C3C=CCC32)ccc1OC(C)=O
• InChI: InChI=1S/C25H28N2O4/c1-14(2)25(29)26-17-9-10-21-20(13-17)18-6-5-7-19(18)24(27-21)16-8-11-22(31-15(3)28)23(12-16)30-4/h5-6,8-14,18-19,24,27H,7H2,1-4H3,(H,26,29)
• InChIKey: AMHWEWIKCOINIY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate?

The IUPAC name of [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate (CID 17239925) is [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate.

What is the SMILES notation for [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate?

The canonical SMILES for [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate is COc1cc(C2Nc3ccc(NC(=O)C(C)C)cc3C3C=CCC32)ccc1OC(C)=O.

What is the InChIKey of [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate?

The InChIKey is AMHWEWIKCOINIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-14(2)25(29)26-17-9-10-21-20(13-17)18-6-5-7-19(18)24(27-21)16-8-11-22(31-15(3)28)23(12-16)30-4/h5-6,8-14,18-19,24,27H,7H2,1-4H3,(H,26,29).

What are the key properties of [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate?

[2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate has a molecular weight of 420.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate is sourced from PubChem (CID 17239925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).