[4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid

C29H33BN2O3 — CID 174285518

IUPAC[4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid
SMILESCC(C)N1CCN(c2ccc(C3=C(c4ccc(B(O)O)cc4)CCc4ccc(O)cc43)cc2)CC1
InChIInChI=1S/C29H33BN2O3/c1-20(2)31-15-17-32(18-16-31)25-11-5-23(6-12-25)29-27(21-3-9-24(10-4-21)30(34)35)14-8-22-7-13-26(33)19-28(22)29/h3-7,9-13,19-20,33-35H,8,14-18H2,1-2H3
InChIKeyPNSVGCOSKSENRQ-UHFFFAOYSA-N
MW468.41 g/mol
LogP3.51
Rot. Bonds5

About [4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid

[4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid (PubChem CID 174285518) has the molecular formula C29H33BN2O3 and a molecular weight of 468.41 g/mol. Its IUPAC name is [4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid
PubChem CID174285518
Molecular FormulaC29H33BN2O3
Molecular Weight468.41 g/mol
Exact Mass468.26
IUPAC Name[4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid
SMILESCC(C)N1CCN(c2ccc(C3=C(c4ccc(B(O)O)cc4)CCc4ccc(O)cc43)cc2)CC1
InChIInChI=1S/C29H33BN2O3/c1-20(2)31-15-17-32(18-16-31)25-11-5-23(6-12-25)29-27(21-3-9-24(10-4-21)30(34)35)14-8-22-7-13-26(33)19-28(22)29/h3-7,9-13,19-20,33-35H,8,14-18H2,1-2H3
InChIKeyPNSVGCOSKSENRQ-UHFFFAOYSA-N
XLogP3.51
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride
CID 171637490
6-(4-hydroxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-ol
CID 171637557
[6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-yl]boronic acid;hydrochloride
CID 171637515
CID 174285585
CID 174285585
methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637487
1-[4-[2-(2,4-difluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637426
7-(4-hydroxyphenyl)-8-[4-(2-morpholin-4-ylethoxy)phenyl]-5,6-dihydronaphthalen-2-ol
CID 155535063
methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637549
2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid
CID 175523136
1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637428
7-(4-hydroxyphenyl)-8-[4-[2-[methyl(propyl)amino]ethoxy]phenyl]-5,6-dihydronaphthalen-2-ol
CID 155532894
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid
CID 131700797

Frequently Asked Questions

What is the IUPAC name of [4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid?
The IUPAC name of [4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid (CID 174285518) is [4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid?
The canonical SMILES for [4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid is CC(C)N1CCN(c2ccc(C3=C(c4ccc(B(O)O)cc4)CCc4ccc(O)cc43)cc2)CC1.
What is the InChIKey of [4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid?
The InChIKey is PNSVGCOSKSENRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN2O3/c1-20(2)31-15-17-32(18-16-31)25-11-5-23(6-12-25)29-27(21-3-9-24(10-4-21)30(34)35)14-8-22-7-13-26(33)19-28(22)29/h3-7,9-13,19-20,33-35H,8,14-18H2,1-2H3.
What are the key properties of [4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid?
[4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid has a molecular weight of 468.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid is sourced from PubChem (CID 174285518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).