1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

C23H34BNO3 — CID 164946161

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCc1cc(CC(=O)N2CC3CCCCC3C2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H34BNO3/c1-16-12-17(10-11-20(16)24-27-22(2,3)23(4,5)28-24)13-21(26)25-14-18-8-6-7-9-19(18)15-25/h10-12,18-19H,6-9,13-15H2,1-5H3
InChIKeyYYTTYKHAIFIJCP-UHFFFAOYSA-N
MW383.34 g/mol
LogP3.49
Rot. Bonds3

About 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 164946161) has the molecular formula C23H34BNO3 and a molecular weight of 383.34 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
PubChem CID164946161
Molecular FormulaC23H34BNO3
Molecular Weight383.34 g/mol
Exact Mass383.26
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCc1cc(CC(=O)N2CC3CCCCC3C2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H34BNO3/c1-16-12-17(10-11-20(16)24-27-22(2,3)23(4,5)28-24)13-21(26)25-14-18-8-6-7-9-19(18)15-25/h10-12,18-19H,6-9,13-15H2,1-5H3
InChIKeyYYTTYKHAIFIJCP-UHFFFAOYSA-N
XLogP3.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 164946161) is 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is Cc1cc(CC(=O)N2CC3CCCCC3C2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The InChIKey is YYTTYKHAIFIJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BNO3/c1-16-12-17(10-11-20(16)24-27-22(2,3)23(4,5)28-24)13-21(26)25-14-18-8-6-7-9-19(18)15-25/h10-12,18-19H,6-9,13-15H2,1-5H3.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 383.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 164946161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).