benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C23H26BN3O5 — CID 170812833

IUPACbenzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2c[nH]c(=O)c(C#N)c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C23H26BN3O5/c1-22(2)23(3,4)32-24(31-22)19(11-17-10-18(12-25)20(28)26-13-17)14-27-21(29)30-15-16-8-6-5-7-9-16/h5-11,13H,14-15H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyXGQOWHUQXWEIFQ-UHFFFAOYSA-N
MW435.29 g/mol
LogP3.19
Rot. Bonds6

About benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812833) has the molecular formula C23H26BN3O5 and a molecular weight of 435.29 g/mol. Its IUPAC name is benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170812833
Molecular FormulaC23H26BN3O5
Molecular Weight435.29 g/mol
Exact Mass435.20
IUPAC Namebenzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2c[nH]c(=O)c(C#N)c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C23H26BN3O5/c1-22(2)23(3,4)32-24(31-22)19(11-17-10-18(12-25)20(28)26-13-17)14-27-21(29)30-15-16-8-6-5-7-9-16/h5-11,13H,14-15H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyXGQOWHUQXWEIFQ-UHFFFAOYSA-N
XLogP3.19
TPSA113.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(4-cyano-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812965
benzyl N-[3-(1H-indol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813001
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 170813729
benzyl N-[3-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
benzyl N-[3-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
benzyl N-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813471
benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812453
benzyl N-[3-(3-bromo-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813779
benzyl N-[3-(3-chloro-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812423
benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812987
benzyl N-[3-(3-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812389
benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812721

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812833) is benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2c[nH]c(=O)c(C#N)c2)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is XGQOWHUQXWEIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN3O5/c1-22(2)23(3,4)32-24(31-22)19(11-17-10-18(12-25)20(28)26-13-17)14-27-21(29)30-15-16-8-6-5-7-9-16/h5-11,13H,14-15H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 435.29 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).