1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine

C44H43NO — CID 58184620

About 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine

1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine (PubChem CID 58184620) has the molecular formula C44H43NO and a molecular weight of 601.83 g/mol. Its IUPAC name is 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine.

Molecular Properties

• Compound Name: 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine
• PubChem CID: 58184620
• Molecular Formula: C44H43NO
• Molecular Weight: 601.83 g/mol
• Exact Mass: 601.33
• IUPAC Name: 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine
• SMILES: C1=CC(c2ccccc2)(c2ccc(N3CCCCC3)cc2)Oc2c1c1c(c3ccccc23)-c2ccccc2C12CCCCCCC2
• InChI: InChI=1S/C44H43NO/c1-2-12-27-43(28-13-3-1)39-21-11-10-20-37(39)40-35-18-8-9-19-36(35)42-38(41(40)43)26-29-44(46-42,32-16-6-4-7-17-32)33-22-24-34(25-23-33)45-30-14-5-15-31-45/h4,6-11,16-26,29H,1-3,5,12-15,27-28,30-31H2
• InChIKey: YQSQIVUSNINDIC-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine?

The IUPAC name of 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine (CID 58184620) is 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine.

What is the SMILES notation for 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine?

The canonical SMILES for 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine is C1=CC(c2ccccc2)(c2ccc(N3CCCCC3)cc2)Oc2c1c1c(c3ccccc23)-c2ccccc2C12CCCCCCC2.

What is the InChIKey of 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine?

The InChIKey is YQSQIVUSNINDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43NO/c1-2-12-27-43(28-13-3-1)39-21-11-10-20-37(39)40-35-18-8-9-19-36(35)42-38(41(40)43)26-29-44(46-42,32-16-6-4-7-17-32)33-22-24-34(25-23-33)45-30-14-5-15-31-45/h4,6-11,16-26,29H,1-3,5,12-15,27-28,30-31H2.

What are the key properties of 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine?

1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine has a molecular weight of 601.83 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine is sourced from PubChem (CID 58184620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).