1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine

C45H52BN3O3 — CID 148704434

IUPAC1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
SMILESCC1(C)OB(c2cnn(CCC3CCN(c4ccc(C5c6ccc(OCc7ccccc7)cc6CCC5c5ccccc5)cc4)CC3)c2)OC1(C)C
InChIInChI=1S/C45H52BN3O3/c1-44(2)45(3,4)52-46(51-44)38-30-47-49(31-38)28-25-33-23-26-48(27-24-33)39-18-15-36(16-19-39)43-41(35-13-9-6-10-14-35)21-17-37-29-40(20-22-42(37)43)50-32-34-11-7-5-8-12-34/h5-16,18-20,22,29-31,33,41,43H,17,21,23-28,32H2,1-4H3
InChIKeyNVZODPORMJCVHV-UHFFFAOYSA-N
MW693.74 g/mol
LogP8.93
Rot. Bonds10

About 1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine

1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine (PubChem CID 148704434) has the molecular formula C45H52BN3O3 and a molecular weight of 693.74 g/mol. Its IUPAC name is 1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine.

Molecular Properties

Compound Name1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
PubChem CID148704434
Molecular FormulaC45H52BN3O3
Molecular Weight693.74 g/mol
Exact Mass693.41
IUPAC Name1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
SMILESCC1(C)OB(c2cnn(CCC3CCN(c4ccc(C5c6ccc(OCc7ccccc7)cc6CCC5c5ccccc5)cc4)CC3)c2)OC1(C)C
InChIInChI=1S/C45H52BN3O3/c1-44(2)45(3,4)52-46(51-44)38-30-47-49(31-38)28-25-33-23-26-48(27-24-33)39-18-15-36(16-19-39)43-41(35-13-9-6-10-14-35)21-17-37-29-40(20-22-42(37)43)50-32-34-11-7-5-8-12-34/h5-16,18-20,22,29-31,33,41,43H,17,21,23-28,32H2,1-4H3
InChIKeyNVZODPORMJCVHV-UHFFFAOYSA-N
XLogP8.93
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.74
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol
CID 134579644
fluoromethane;1-[4-[(2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-methylidenepiperidine;methane
CID 142368158
[4-[(1R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] acetate
CID 146587686
4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzenecarboximidamide
CID 142367448
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416
4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine
CID 165146975
[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol
CID 134579799
bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
CID 142368175
[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142367521
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentane-1,3-diol
CID 134580274
methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
CID 134579575

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine?
The IUPAC name of 1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine (CID 148704434) is 1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine.
What is the SMILES notation for 1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine?
The canonical SMILES for 1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine is CC1(C)OB(c2cnn(CCC3CCN(c4ccc(C5c6ccc(OCc7ccccc7)cc6CCC5c5ccccc5)cc4)CC3)c2)OC1(C)C.
What is the InChIKey of 1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine?
The InChIKey is NVZODPORMJCVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52BN3O3/c1-44(2)45(3,4)52-46(51-44)38-30-47-49(31-38)28-25-33-23-26-48(27-24-33)39-18-15-36(16-19-39)43-41(35-13-9-6-10-14-35)21-17-37-29-40(20-22-42(37)43)50-32-34-11-7-5-8-12-34/h5-16,18-20,22,29-31,33,41,43H,17,21,23-28,32H2,1-4H3.
What are the key properties of 1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine?
1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine has a molecular weight of 693.74 g/mol, XLogP of 8.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine is sourced from PubChem (CID 148704434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).