4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C28H29NO2 — CID 17241184

About 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241184) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17241184
• Molecular Formula: C28H29NO2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.22
• IUPAC Name: 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CC(C)Oc1ccc2c(c1)C1C=CCC1C(c1ccccc1OCc1ccccc1)N2
• InChI: InChI=1S/C28H29NO2/c1-19(2)31-21-15-16-26-25(17-21)22-12-8-13-23(22)28(29-26)24-11-6-7-14-27(24)30-18-20-9-4-3-5-10-20/h3-12,14-17,19,22-23,28-29H,13,18H2,1-2H3
• InChIKey: NCSSTFURASOIHI-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241184) is 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CC(C)Oc1ccc2c(c1)C1C=CCC1C(c1ccccc1OCc1ccccc1)N2.

What is the InChIKey of 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is NCSSTFURASOIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-19(2)31-21-15-16-26-25(17-21)22-12-8-13-23(22)28(29-26)24-11-6-7-14-27(24)30-18-20-9-4-3-5-10-20/h3-12,14-17,19,22-23,28-29H,13,18H2,1-2H3.

What are the key properties of 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 411.55 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).