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

C30H36BClN2O3 — CID 171637490

IUPAC[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride
SMILESCOc1ccc2c(c1)C(c1ccc(N3CCN(C(C)C)CC3)cc1)=C(c1ccc(B(O)O)cc1)CC2.Cl
InChIInChI=1S/C30H35BN2O3.ClH/c1-21(2)32-16-18-33(19-17-32)26-12-6-24(7-13-26)30-28(22-4-10-25(11-5-22)31(34)35)15-9-23-8-14-27(36-3)20-29(23)30;/h4-8,10-14,20-21,34-35H,9,15-19H2,1-3H3;1H
InChIKeyMYRGBMOBGPUVHZ-UHFFFAOYSA-N
MW518.89 g/mol
LogP4.23
Rot. Bonds6

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

[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride (PubChem CID 171637490) has the molecular formula C30H36BClN2O3 and a molecular weight of 518.89 g/mol. Its IUPAC name is [4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride
PubChem CID171637490
Molecular FormulaC30H36BClN2O3
Molecular Weight518.89 g/mol
Exact Mass518.25
IUPAC Name[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride
SMILESCOc1ccc2c(c1)C(c1ccc(N3CCN(C(C)C)CC3)cc1)=C(c1ccc(B(O)O)cc1)CC2.Cl
InChIInChI=1S/C30H35BN2O3.ClH/c1-21(2)32-16-18-33(19-17-32)26-12-6-24(7-13-26)30-28(22-4-10-25(11-5-22)31(34)35)15-9-23-8-14-27(36-3)20-29(23)30;/h4-8,10-14,20-21,34-35H,9,15-19H2,1-3H3;1H
InChIKeyMYRGBMOBGPUVHZ-UHFFFAOYSA-N
XLogP4.23
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.89
LogP ≤ 54.23
H-Bond Donors ≤ 52
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

[6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-yl]boronic acid;hydrochloride
CID 171637515
[4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid
CID 174285518
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
6-(4-hydroxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-ol
CID 171637557
1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637428
4-methoxy-2-(4-propan-2-ylphenyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 10116194
2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid
CID 175523136
(3Z)-5-methoxy-3-(6-methoxy-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
CID 125266195
methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637549
1-[8-(4-methoxyphenyl)-7-phenyl-5,6-dihydronaphthalen-2-yl]ethanone
CID 134851549

Frequently Asked Questions

What is the IUPAC name of [4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride?
The IUPAC name of [4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride (CID 171637490) is [4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride.
What is the SMILES notation for [4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride?
The canonical SMILES for [4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride is COc1ccc2c(c1)C(c1ccc(N3CCN(C(C)C)CC3)cc1)=C(c1ccc(B(O)O)cc1)CC2.Cl.
What is the InChIKey of [4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride?
The InChIKey is MYRGBMOBGPUVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BN2O3.ClH/c1-21(2)32-16-18-33(19-17-32)26-12-6-24(7-13-26)30-28(22-4-10-25(11-5-22)31(34)35)15-9-23-8-14-27(36-3)20-29(23)30;/h4-8,10-14,20-21,34-35H,9,15-19H2,1-3H3;1H.
What are the key properties of [4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride?
[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride has a molecular weight of 518.89 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 171637490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).