4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine

C16H23BN2O2 — CID 74789003

IUPAC4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine
SMILESCC1(C)OB(/C=C/c2ccnc3c2CCNC3)OC1(C)C
InChIInChI=1S/C16H23BN2O2/c1-15(2)16(3,4)21-17(20-15)8-5-12-6-10-19-14-11-18-9-7-13(12)14/h5-6,8,10,18H,7,9,11H2,1-4H3/b8-5+
InChIKeyXXPAJTPSXODERK-VMPITWQZSA-N
MW286.18 g/mol
LogP2.37
Rot. Bonds2

About 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine

4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine (PubChem CID 74789003) has the molecular formula C16H23BN2O2 and a molecular weight of 286.18 g/mol. Its IUPAC name is 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine.

Molecular Properties

Compound Name4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine
PubChem CID74789003
Molecular FormulaC16H23BN2O2
Molecular Weight286.18 g/mol
Exact Mass286.19
IUPAC Name4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine
SMILESCC1(C)OB(/C=C/c2ccnc3c2CCNC3)OC1(C)C
InChIInChI=1S/C16H23BN2O2/c1-15(2)16(3,4)21-17(20-15)8-5-12-6-10-19-14-11-18-9-7-13(12)14/h5-6,8,10,18H,7,9,11H2,1-4H3/b8-5+
InChIKeyXXPAJTPSXODERK-VMPITWQZSA-N
XLogP2.37
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416557
4-ethenyl-5,6,7,8-tetrahydro-1,7-naphthyridine
CID 74788088
3-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine
CID 74788940
4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine
CID 74788995
2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol
CID 74788982
2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74890696
3-ethyl-2-fluoro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74889199
4-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416520
2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
CID 57416568
4,4,5,5-tetramethyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,2-dioxaborolane
CID 23088099
4-fluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol
CID 57416696
2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
CID 74788972

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine?
The IUPAC name of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine (CID 74789003) is 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine.
What is the SMILES notation for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine?
The canonical SMILES for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine is CC1(C)OB(/C=C/c2ccnc3c2CCNC3)OC1(C)C.
What is the InChIKey of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine?
The InChIKey is XXPAJTPSXODERK-VMPITWQZSA-N. The full InChI is InChI=1S/C16H23BN2O2/c1-15(2)16(3,4)21-17(20-15)8-5-12-6-10-19-14-11-18-9-7-13(12)14/h5-6,8,10,18H,7,9,11H2,1-4H3/b8-5+.
What are the key properties of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine?
4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine has a molecular weight of 286.18 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine is sourced from PubChem (CID 74789003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).