1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one

C22H31BN2O4 — CID 166109052

IUPAC1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one
SMILESCC1(C)OB(c2ccnc3c2C2(CCCC2)C(=O)N3C2CCCCO2)OC1(C)C
InChIInChI=1S/C22H31BN2O4/c1-20(2)21(3,4)29-23(28-20)15-10-13-24-18-17(15)22(11-6-7-12-22)19(26)25(18)16-9-5-8-14-27-16/h10,13,16H,5-9,11-12,14H2,1-4H3
InChIKeyRLICIXIMXYUNLQ-UHFFFAOYSA-N
MW398.31 g/mol
LogP3.07
Rot. Bonds2

About 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one

1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one (PubChem CID 166109052) has the molecular formula C22H31BN2O4 and a molecular weight of 398.31 g/mol. Its IUPAC name is 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one.

Molecular Properties

Compound Name1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one
PubChem CID166109052
Molecular FormulaC22H31BN2O4
Molecular Weight398.31 g/mol
Exact Mass398.24
IUPAC Name1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one
SMILESCC1(C)OB(c2ccnc3c2C2(CCCC2)C(=O)N3C2CCCCO2)OC1(C)C
InChIInChI=1S/C22H31BN2O4/c1-20(2)21(3,4)29-23(28-20)15-10-13-24-18-17(15)22(11-6-7-12-22)19(26)25(18)16-9-5-8-14-27-16/h10,13,16H,5-9,11-12,14H2,1-4H3
InChIKeyRLICIXIMXYUNLQ-UHFFFAOYSA-N
XLogP3.07
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one with MolForge

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Related Compounds

4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one
CID 166108993
4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 171465789
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 124635723
5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 168837634
1-(oxan-2-yl)-3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 171465867
3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 169231053
1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 59276241
4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 170929443
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 131530179
1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 99865061
3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 168868978
[2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone
CID 166102368

Frequently Asked Questions

What is the IUPAC name of 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one?
The IUPAC name of 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one (CID 166109052) is 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one.
What is the SMILES notation for 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one?
The canonical SMILES for 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one is CC1(C)OB(c2ccnc3c2C2(CCCC2)C(=O)N3C2CCCCO2)OC1(C)C.
What is the InChIKey of 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one?
The InChIKey is RLICIXIMXYUNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BN2O4/c1-20(2)21(3,4)29-23(28-20)15-10-13-24-18-17(15)22(11-6-7-12-22)19(26)25(18)16-9-5-8-14-27-16/h10,13,16H,5-9,11-12,14H2,1-4H3.
What are the key properties of 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one?
1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one has a molecular weight of 398.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(oxan-2-yl)-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one is sourced from PubChem (CID 166109052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).