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

C29H28N2O4 — CID 17239943

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

[2-methoxy-4-[8-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate (PubChem CID 17239943) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-methoxy-4-[8-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-methoxy-4-[8-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate
• PubChem CID: 17239943
• Molecular Formula: C29H28N2O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: [2-methoxy-4-[8-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate
• SMILES: COc1cc(C2Nc3ccc(C(=O)N(C)c4ccccc4)cc3C3C=CCC32)ccc1OC(C)=O
• InChI: InChI=1S/C29H28N2O4/c1-18(32)35-26-15-13-19(17-27(26)34-3)28-23-11-7-10-22(23)24-16-20(12-14-25(24)30-28)29(33)31(2)21-8-5-4-6-9-21/h4-10,12-17,22-23,28,30H,11H2,1-3H3
• InChIKey: KKEZINNPHPOKHJ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
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-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate?

The IUPAC name of [2-methoxy-4-[8-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate (CID 17239943) is [2-methoxy-4-[8-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate.

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

The canonical SMILES for [2-methoxy-4-[8-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate is COc1cc(C2Nc3ccc(C(=O)N(C)c4ccccc4)cc3C3C=CCC32)ccc1OC(C)=O.

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

The InChIKey is KKEZINNPHPOKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-18(32)35-26-15-13-19(17-27(26)34-3)28-23-11-7-10-22(23)24-16-20(12-14-25(24)30-28)29(33)31(2)21-8-5-4-6-9-21/h4-10,12-17,22-23,28,30H,11H2,1-3H3.

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

[2-methoxy-4-[8-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate has a molecular weight of 468.55 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[8-[methyl(phenyl)carbamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate is sourced from PubChem (CID 17239943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).