2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline

C32H23NO — CID 154600584

About 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline

2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline (PubChem CID 154600584) has the molecular formula C32H23NO and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline.

Molecular Properties

• Compound Name: 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline
• PubChem CID: 154600584
• Molecular Formula: C32H23NO
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.18
• IUPAC Name: 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline
• SMILES: CC(C)c1cccc2nc(-c3ccc4oc5ccc6ccc7ccccc7c6c5c4c3)ccc12
• InChI: InChI=1S/C32H23NO/c1-19(2)23-8-5-9-28-25(23)14-15-27(33-28)22-13-16-29-26(18-22)32-30(34-29)17-12-21-11-10-20-6-3-4-7-24(20)31(21)32/h3-19H,1-2H3
• InChIKey: WHIIHJCYJIWTFU-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline?

The IUPAC name of 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline (CID 154600584) is 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline.

What is the SMILES notation for 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline?

The canonical SMILES for 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline is CC(C)c1cccc2nc(-c3ccc4oc5ccc6ccc7ccccc7c6c5c4c3)ccc12.

What is the InChIKey of 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline?

The InChIKey is WHIIHJCYJIWTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NO/c1-19(2)23-8-5-9-28-25(23)14-15-27(33-28)22-13-16-29-26(18-22)32-30(34-29)17-12-21-11-10-20-6-3-4-7-24(20)31(21)32/h3-19H,1-2H3.

What are the key properties of 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline?

2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline has a molecular weight of 437.54 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)-5-propan-2-ylquinoline is sourced from PubChem (CID 154600584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).