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

C29H33NO2 — CID 142368214

IUPAC1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
SMILESC=C/C=C(\C=C/C)C1CCc2cc(O)ccc2C1c1ccc(N2CCC(C=O)CC2)cc1
InChIInChI=1S/C29H33NO2/c1-3-5-22(6-4-2)27-13-9-24-19-26(32)12-14-28(24)29(27)23-7-10-25(11-8-23)30-17-15-21(20-31)16-18-30/h3-8,10-12,14,19-21,27,29,32H,1,9,13,15-18H2,2H3/b6-4-,22-5+
InChIKeyIMAPBMFIFMPCPP-RLNSYGBESA-N
MW427.59 g/mol
LogP6.19
Rot. Bonds6

About 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

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 (PubChem CID 142368214) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID142368214
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
SMILESC=C/C=C(\C=C/C)C1CCc2cc(O)ccc2C1c1ccc(N2CCC(C=O)CC2)cc1
InChIInChI=1S/C29H33NO2/c1-3-5-22(6-4-2)27-13-9-24-19-26(32)12-14-28(24)29(27)23-7-10-25(11-8-23)30-17-15-21(20-31)16-18-30/h3-8,10-12,14,19-21,27,29,32H,1,9,13,15-18H2,2H3/b6-4-,22-5+
InChIKeyIMAPBMFIFMPCPP-RLNSYGBESA-N
XLogP6.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.19
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 142090259
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
5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923268
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-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706893
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-[(3S,4S)-7-hydroxy-3-propan-2-yl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706459

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C=C/C)C1CCc2cc(O)ccc2C1c1ccc(N2CCC(C=O)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is IMAPBMFIFMPCPP-RLNSYGBESA-N. The full InChI is InChI=1S/C29H33NO2/c1-3-5-22(6-4-2)27-13-9-24-19-26(32)12-14-28(24)29(27)23-7-10-25(11-8-23)30-17-15-21(20-31)16-18-30/h3-8,10-12,14,19-21,27,29,32H,1,9,13,15-18H2,2H3/b6-4-,22-5+.
What are the key properties of 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?
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 has a molecular weight of 427.59 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142368214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).