1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde

C24H29NO3 — CID 170706459

IUPAC1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
SMILESCC(C)[C@@H]1OCc2cc(O)ccc2[C@@H]1c1ccc(N2CCC(C=O)CC2)cc1
InChIInChI=1S/C24H29NO3/c1-16(2)24-23(22-8-7-21(27)13-19(22)15-28-24)18-3-5-20(6-4-18)25-11-9-17(14-26)10-12-25/h3-8,13-14,16-17,23-24,27H,9-12,15H2,1-2H3/t23-,24-/m0/s1
InChIKeyBGBWYAWKNZBHKO-ZEQRLZLVSA-N
MW379.50 g/mol
LogP4.49
Rot. Bonds4

About 1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde

1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170706459) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID170706459
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
SMILESCC(C)[C@@H]1OCc2cc(O)ccc2[C@@H]1c1ccc(N2CCC(C=O)CC2)cc1
InChIInChI=1S/C24H29NO3/c1-16(2)24-23(22-8-7-21(27)13-19(22)15-28-24)18-3-5-20(6-4-18)25-11-9-17(14-26)10-12-25/h3-8,13-14,16-17,23-24,27H,9-12,15H2,1-2H3/t23-,24-/m0/s1
InChIKeyBGBWYAWKNZBHKO-ZEQRLZLVSA-N
XLogP4.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170707029
1-[4-[(1R,2R)-2-cyclopentyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170649258
1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170649267
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-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706893
1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170707014
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-[(1R,2S)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706144
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)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170707093
1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706858

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde (CID 170706459) is 1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde is CC(C)[C@@H]1OCc2cc(O)ccc2[C@@H]1c1ccc(N2CCC(C=O)CC2)cc1.
What is the InChIKey of 1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is BGBWYAWKNZBHKO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H29NO3/c1-16(2)24-23(22-8-7-21(27)13-19(22)15-28-24)18-3-5-20(6-4-18)25-11-9-17(14-26)10-12-25/h3-8,13-14,16-17,23-24,27H,9-12,15H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 379.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170706459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).