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

C27H35NO2 — CID 174187973

IUPAC1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
SMILESCC(C)(C)C[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(C=O)CC2)cc1
InChIInChI=1S/C27H35NO2/c1-27(2,3)17-22-5-4-21-16-24(30)10-11-25(21)26(22)20-6-8-23(9-7-20)28-14-12-19(18-29)13-15-28/h6-11,16,18-19,22,26,30H,4-5,12-15,17H2,1-3H3/t22-,26+/m1/s1
InChIKeyPUDBXWVWXIROAD-GJZUVCINSA-N
MW405.58 g/mol
LogP5.94
Rot. Bonds4

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

1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 174187973) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is 1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID174187973
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
SMILESCC(C)(C)C[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(C=O)CC2)cc1
InChIInChI=1S/C27H35NO2/c1-27(2,3)17-22-5-4-21-16-24(30)10-11-25(21)26(22)20-6-8-23(9-7-20)28-14-12-19(18-29)13-15-28/h6-11,16,18-19,22,26,30H,4-5,12-15,17H2,1-3H3/t22-,26+/m1/s1
InChIKeyPUDBXWVWXIROAD-GJZUVCINSA-N
XLogP5.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (CID 174187973) is 1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is CC(C)(C)C[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(C=O)CC2)cc1.
What is the InChIKey of 1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is PUDBXWVWXIROAD-GJZUVCINSA-N. The full InChI is InChI=1S/C27H35NO2/c1-27(2,3)17-22-5-4-21-16-24(30)10-11-25(21)26(22)20-6-8-23(9-7-20)28-14-12-19(18-29)13-15-28/h6-11,16,18-19,22,26,30H,4-5,12-15,17H2,1-3H3/t22-,26+/m1/s1.
What are the key properties of 1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 405.58 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 174187973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).