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

C26H31NO2 — CID 170649267

IUPAC1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3C3CCC3)cc2)CC1
InChIInChI=1S/C26H31NO2/c28-17-18-12-14-27(15-13-18)22-7-4-20(5-8-22)26-24(19-2-1-3-19)10-6-21-16-23(29)9-11-25(21)26/h4-5,7-9,11,16-19,24,26,29H,1-3,6,10,12-15H2/t24-,26+/m1/s1
InChIKeyYBODNWXWRDTTSQ-RSXGOPAZSA-N
MW389.54 g/mol
LogP5.30
Rot. Bonds4

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

1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170649267) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID170649267
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3C3CCC3)cc2)CC1
InChIInChI=1S/C26H31NO2/c28-17-18-12-14-27(15-13-18)22-7-4-20(5-8-22)26-24(19-2-1-3-19)10-6-21-16-23(29)9-11-25(21)26/h4-5,7-9,11,16-19,24,26,29H,1-3,6,10,12-15H2/t24-,26+/m1/s1
InChIKeyYBODNWXWRDTTSQ-RSXGOPAZSA-N
XLogP5.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.30
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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Related Compounds

1-[4-[(1R,2R)-2-cyclopentyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170649258
1-[4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170707093
1-[4-[(1R,2S)-6-hydroxy-2-(2,3,4,5,6-pentadeuteriophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706344
1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 174187973
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
1-[4-[(1S,2R)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706555
1-[4-[(1R,2S)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706144
1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706893
1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706858
1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 142368214
1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706459
1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170707029

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (CID 170649267) is 1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3C3CCC3)cc2)CC1.
What is the InChIKey of 1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is YBODNWXWRDTTSQ-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H31NO2/c28-17-18-12-14-27(15-13-18)22-7-4-20(5-8-22)26-24(19-2-1-3-19)10-6-21-16-23(29)9-11-25(21)26/h4-5,7-9,11,16-19,24,26,29H,1-3,6,10,12-15H2/t24-,26+/m1/s1.
What are the key properties of 1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 389.54 g/mol, XLogP of 5.30, 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-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170649267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).