1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde

C27H28N2O2 — CID 170706555

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

1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170706555) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
• PubChem CID: 170706555
• Molecular Formula: C27H28N2O2
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.22
• IUPAC Name: 1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
• SMILES: O=CC1CCN(c2ccc([C@H]3c4ccc(O)cc4CC[C@H]3c3ccccn3)cc2)CC1
• InChI: InChI=1S/C27H28N2O2/c30-18-19-12-15-29(16-13-19)22-7-4-20(5-8-22)27-24-11-9-23(31)17-21(24)6-10-25(27)26-3-1-2-14-28-26/h1-5,7-9,11,14,17-19,25,27,31H,6,10,12-13,15-16H2/t25-,27-/m0/s1
• InChIKey: BSOATNZHZCBHQZ-BDYUSTAISA-N
• XLogP: 5.06
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

The IUPAC name of 1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (CID 170706555) is 1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

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

The canonical SMILES for 1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc([C@H]3c4ccc(O)cc4CC[C@H]3c3ccccn3)cc2)CC1.

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

The InChIKey is BSOATNZHZCBHQZ-BDYUSTAISA-N. The full InChI is InChI=1S/C27H28N2O2/c30-18-19-12-15-29(16-13-19)22-7-4-20(5-8-22)27-24-11-9-23(31)17-21(24)6-10-25(27)26-3-1-2-14-28-26/h1-5,7-9,11,14,17-19,25,27,31H,6,10,12-13,15-16H2/t25-,27-/m0/s1.

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

1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 412.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170706555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).