1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde

C30H31NO2 — CID 170706213

About 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde

1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170706213) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
• PubChem CID: 170706213
• Molecular Formula: C30H31NO2
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.24
• IUPAC Name: 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
• SMILES: O=CC1CCN(c2ccc([C@H]3c4ccc(O)cc4CC[C@H]3c3cccc4c3CC4)cc2)CC1
• InChI: InChI=1S/C30H31NO2/c32-19-20-14-16-31(17-15-20)24-8-4-22(5-9-24)30-27-13-10-25(33)18-23(27)7-12-29(30)28-3-1-2-21-6-11-26(21)28/h1-5,8-10,13,18-20,29-30,33H,6-7,11-12,14-17H2/t29-,30-/m0/s1
• InChIKey: WYDRQRKKUYIGKQ-KYJUHHDHSA-N
• XLogP: 5.77
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

The IUPAC name of 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (CID 170706213) is 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

What is the SMILES notation for 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

The canonical SMILES for 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc([C@H]3c4ccc(O)cc4CC[C@H]3c3cccc4c3CC4)cc2)CC1.

What is the InChIKey of 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

The InChIKey is WYDRQRKKUYIGKQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H31NO2/c32-19-20-14-16-31(17-15-20)24-8-4-22(5-9-24)30-27-13-10-25(33)18-23(27)7-12-29(30)28-3-1-2-21-6-11-26(21)28/h1-5,8-10,13,18-20,29-30,33H,6-7,11-12,14-17H2/t29-,30-/m0/s1.

What are the key properties of 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 437.58 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1S,2R)-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170706213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).