1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde

C28H35NO3 — CID 170706858

IUPAC1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
SMILESC[C@@H]1O[C@H](C2CCCCC2)[C@@H](c2ccc(N3CCC(C=O)CC3)cc2)c2ccc(O)cc21
InChIInChI=1S/C28H35NO3/c1-19-26-17-24(31)11-12-25(26)27(28(32-19)22-5-3-2-4-6-22)21-7-9-23(10-8-21)29-15-13-20(18-30)14-16-29/h7-12,17-20,22,27-28,31H,2-6,13-16H2,1H3/t19-,27-,28+/m0/s1
InChIKeyLHGHCOZZJOSDSK-LVRGLSNDSA-N
MW433.59 g/mol
LogP5.98
Rot. Bonds4

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

1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170706858) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID170706858
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
SMILESC[C@@H]1O[C@H](C2CCCCC2)[C@@H](c2ccc(N3CCC(C=O)CC3)cc2)c2ccc(O)cc21
InChIInChI=1S/C28H35NO3/c1-19-26-17-24(31)11-12-25(26)27(28(32-19)22-5-3-2-4-6-22)21-7-9-23(10-8-21)29-15-13-20(18-30)14-16-29/h7-12,17-20,22,27-28,31H,2-6,13-16H2,1H3/t19-,27-,28+/m0/s1
InChIKeyLHGHCOZZJOSDSK-LVRGLSNDSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.98
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-[(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-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706459
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)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170707093
1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170707014
1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde
CID 155196578
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-[(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,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-[(1R,2S)-6-hydroxy-2-(2,3,4,5,6-pentadeuteriophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706344

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde (CID 170706858) is 1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde is C[C@@H]1O[C@H](C2CCCCC2)[C@@H](c2ccc(N3CCC(C=O)CC3)cc2)c2ccc(O)cc21.
What is the InChIKey of 1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is LHGHCOZZJOSDSK-LVRGLSNDSA-N. The full InChI is InChI=1S/C28H35NO3/c1-19-26-17-24(31)11-12-25(26)27(28(32-19)22-5-3-2-4-6-22)21-7-9-23(10-8-21)29-15-13-20(18-30)14-16-29/h7-12,17-20,22,27-28,31H,2-6,13-16H2,1H3/t19-,27-,28+/m0/s1.
What are the key properties of 1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 433.59 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170706858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).