ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid

C21H24BNO2 — CID 144727117

IUPACethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid
SMILESCC.OB(O)c1ccc2c(c1)CNC[C@H]2c1ccc2ccccc2c1
InChIInChI=1S/C19H18BNO2.C2H6/c22-20(23)17-7-8-18-16(10-17)11-21-12-19(18)15-6-5-13-3-1-2-4-14(13)9-15;1-2/h1-10,19,21-23H,11-12H2;1-2H3/t19-;/m0./s1
InChIKeyZCLYIOSWJFFMTL-FYZYNONXSA-N
MW333.24 g/mol
LogP2.78
Rot. Bonds2

About ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid

ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid (PubChem CID 144727117) has the molecular formula C21H24BNO2 and a molecular weight of 333.24 g/mol. Its IUPAC name is ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid.

Molecular Properties

Compound Nameethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid
PubChem CID144727117
Molecular FormulaC21H24BNO2
Molecular Weight333.24 g/mol
Exact Mass333.19
IUPAC Nameethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid
SMILESCC.OB(O)c1ccc2c(c1)CNC[C@H]2c1ccc2ccccc2c1
InChIInChI=1S/C19H18BNO2.C2H6/c22-20(23)17-7-8-18-16(10-17)11-21-12-19(18)15-6-5-13-3-1-2-4-14(13)9-15;1-2/h1-10,19,21-23H,11-12H2;1-2H3/t19-;/m0./s1
InChIKeyZCLYIOSWJFFMTL-FYZYNONXSA-N
XLogP2.78
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(1H-indol-6-yl)-1,2,3,4-tetrahydroisoquinoline
CID 129394389
(4S)-4-(1-benzofuran-6-yl)-1,2,3,4-tetrahydroisoquinoline
CID 129394396
(4R)-4-(1-benzofuran-5-yl)-1,2,3,4-tetrahydroisoquinoline
CID 129394122
4-(1H-indazol-6-yl)-1,2,3,4-tetrahydroisoquinoline
CID 68996719
(4S)-4-(1-benzothiophen-6-yl)-1,2,3,4-tetrahydroisoquinoline
CID 129394155
4-(1-benzothiophen-6-yl)-1,2,3,4-tetrahydroisoquinoline
CID 68996867
4-(3-propylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 116545643
6,7-dimethoxy-4-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 617484
3-naphthalen-2-ylazetidine
CID 116962282
2-[(1R)-2,3-dihydro-1H-inden-1-yl]naphthalene;methoxymethane
CID 142137917
(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 129384739
[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate
CID 86647718

Frequently Asked Questions

What is the IUPAC name of ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid?
The IUPAC name of ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid (CID 144727117) is ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid.
What is the SMILES notation for ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid?
The canonical SMILES for ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid is CC.OB(O)c1ccc2c(c1)CNC[C@H]2c1ccc2ccccc2c1.
What is the InChIKey of ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid?
The InChIKey is ZCLYIOSWJFFMTL-FYZYNONXSA-N. The full InChI is InChI=1S/C19H18BNO2.C2H6/c22-20(23)17-7-8-18-16(10-17)11-21-12-19(18)15-6-5-13-3-1-2-4-14(13)9-15;1-2/h1-10,19,21-23H,11-12H2;1-2H3/t19-;/m0./s1.
What are the key properties of ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid?
ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid has a molecular weight of 333.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(4S)-4-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]boronic acid is sourced from PubChem (CID 144727117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).