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

C26H29N3O2 — CID 170706893

IUPAC1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
SMILESCn1ccc([C@H]2CCc3cc(O)ccc3[C@H]2c2ccc(N3CCC(C=O)CC3)cc2)n1
InChIInChI=1S/C26H29N3O2/c1-28-13-12-25(27-28)24-8-4-20-16-22(31)7-9-23(20)26(24)19-2-5-21(6-3-19)29-14-10-18(17-30)11-15-29/h2-3,5-7,9,12-13,16-18,24,26,31H,4,8,10-11,14-15H2,1H3/t24-,26-/m1/s1
InChIKeySZPPXPZWHVMQIF-AOYPEHQESA-N
MW415.54 g/mol
LogP4.40
Rot. Bonds4

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

1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170706893) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID170706893
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
SMILESCn1ccc([C@H]2CCc3cc(O)ccc3[C@H]2c2ccc(N3CCC(C=O)CC3)cc2)n1
InChIInChI=1S/C26H29N3O2/c1-28-13-12-25(27-28)24-8-4-20-16-22(31)7-9-23(20)26(24)19-2-5-21(6-3-19)29-14-10-18(17-30)11-15-29/h2-3,5-7,9,12-13,16-18,24,26,31H,4,8,10-11,14-15H2,1H3/t24-,26-/m1/s1
InChIKeySZPPXPZWHVMQIF-AOYPEHQESA-N
XLogP4.40
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(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-(2,3,4,5,6-pentadeuteriophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706344
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,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170649267
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-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 174187973
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-[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-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170707109
1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidine-4-carboxylic acid
CID 164923007

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (CID 170706893) is 1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is Cn1ccc([C@H]2CCc3cc(O)ccc3[C@H]2c2ccc(N3CCC(C=O)CC3)cc2)n1.
What is the InChIKey of 1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is SZPPXPZWHVMQIF-AOYPEHQESA-N. The full InChI is InChI=1S/C26H29N3O2/c1-28-13-12-25(27-28)24-8-4-20-16-22(31)7-9-23(20)26(24)19-2-5-21(6-3-19)29-14-10-18(17-30)11-15-29/h2-3,5-7,9,12-13,16-18,24,26,31H,4,8,10-11,14-15H2,1H3/t24-,26-/m1/s1.
What are the key properties of 1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 415.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170706893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).