1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde

C28H35NO3 — CID 170707014

IUPAC1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde
SMILESC[C@]1(C2CCCCC2)OCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(C=O)CC2)cc1
InChIInChI=1S/C28H35NO3/c1-28(23-5-3-2-4-6-23)27(26-12-11-25(31)17-22(26)19-32-28)21-7-9-24(10-8-21)29-15-13-20(18-30)14-16-29/h7-12,17-18,20,23,27,31H,2-6,13-16,19H2,1H3/t27-,28-/m1/s1
InChIKeyOKBGEMZLURGMAM-VSGBNLITSA-N
MW433.59 g/mol
LogP5.81
Rot. Bonds4

About 1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde

1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170707014) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID170707014
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde
SMILESC[C@]1(C2CCCCC2)OCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(C=O)CC2)cc1
InChIInChI=1S/C28H35NO3/c1-28(23-5-3-2-4-6-23)27(26-12-11-25(31)17-22(26)19-32-28)21-7-9-24(10-8-21)29-15-13-20(18-30)14-16-29/h7-12,17-18,20,23,27,31H,2-6,13-16,19H2,1H3/t27-,28-/m1/s1
InChIKeyOKBGEMZLURGMAM-VSGBNLITSA-N
XLogP5.81
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 ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol
CID 170707135
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)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170707093
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-[(1S,3R,4S)-3-cyclohexyl-7-hydroxy-1-methyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706858
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-[(1R,2S)-6-hydroxy-2-(2,3,4,5,6-pentadeuteriophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706344
(3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol
CID 170706357
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde (CID 170707014) is 1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde is C[C@]1(C2CCCCC2)OCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(C=O)CC2)cc1.
What is the InChIKey of 1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is OKBGEMZLURGMAM-VSGBNLITSA-N. The full InChI is InChI=1S/C28H35NO3/c1-28(23-5-3-2-4-6-23)27(26-12-11-25(31)17-22(26)19-32-28)21-7-9-24(10-8-21)29-15-13-20(18-30)14-16-29/h7-12,17-18,20,23,27,31H,2-6,13-16,19H2,1H3/t27-,28-/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 433.59 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-3-cyclohexyl-7-hydroxy-3-methyl-1,4-dihydroisochromen-4-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170707014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).