[(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid

C31H37BN2O2 — CID 164923078

IUPAC[(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCC3(CCNCC3)CC2)cc1
InChIInChI=1S/C31H37BN2O2/c35-32(36)26-9-13-29-25(22-26)8-12-28(23-4-2-1-3-5-23)30(29)24-6-10-27(11-7-24)34-20-16-31(17-21-34)14-18-33-19-15-31/h1-7,9-11,13,22,28,30,33,35-36H,8,12,14-21H2/t28-,30+/m1/s1
InChIKeyISVUBKSSUKLCIU-DGPALRBDSA-N
MW480.46 g/mol
LogP4.20
Rot. Bonds4

About [(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid

[(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid (PubChem CID 164923078) has the molecular formula C31H37BN2O2 and a molecular weight of 480.46 g/mol. Its IUPAC name is [(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid.

Molecular Properties

Compound Name[(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid
PubChem CID164923078
Molecular FormulaC31H37BN2O2
Molecular Weight480.46 g/mol
Exact Mass480.29
IUPAC Name[(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCC3(CCNCC3)CC2)cc1
InChIInChI=1S/C31H37BN2O2/c35-32(36)26-9-13-29-25(22-26)8-12-28(23-4-2-1-3-5-23)30(29)24-6-10-27(11-7-24)34-20-16-31(17-21-34)14-18-33-19-15-31/h1-7,9-11,13,22,28,30,33,35-36H,8,12,14-21H2/t28-,30+/m1/s1
InChIKeyISVUBKSSUKLCIU-DGPALRBDSA-N
XLogP4.20
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(6S)-5-[4-(2,7-diazaspiro[4.4]nonan-2-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923324
(5R,6S)-6-phenyl-5-(4-piperazin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134579787
(5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170729501
(5R,6S)-5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923491
5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 164923625
6-phenyl-5-[4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 176660829
2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde
CID 164923450
5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;pyrrolidine
CID 178025148
1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidine-4-carboxylic acid
CID 164923007
[(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate
CID 164924579
[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol
CID 134579644
[5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid
CID 164922888

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid?
The IUPAC name of [(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid (CID 164923078) is [(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid.
What is the SMILES notation for [(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid?
The canonical SMILES for [(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid is OB(O)c1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCC3(CCNCC3)CC2)cc1.
What is the InChIKey of [(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid?
The InChIKey is ISVUBKSSUKLCIU-DGPALRBDSA-N. The full InChI is InChI=1S/C31H37BN2O2/c35-32(36)26-9-13-29-25(22-26)8-12-28(23-4-2-1-3-5-23)30(29)24-6-10-27(11-7-24)34-20-16-31(17-21-34)14-18-33-19-15-31/h1-7,9-11,13,22,28,30,33,35-36H,8,12,14-21H2/t28-,30+/m1/s1.
What are the key properties of [(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid?
[(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid has a molecular weight of 480.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid is sourced from PubChem (CID 164923078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).