1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

C22H31BN4O3 — CID 140872403

IUPAC1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCOc1ccc(CN2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)CC2)cn1
InChIInChI=1S/C22H31BN4O3/c1-21(2)22(3,4)30-23(29-21)18-7-8-19(24-15-18)27-12-10-26(11-13-27)16-17-6-9-20(28-5)25-14-17/h6-9,14-15H,10-13,16H2,1-5H3
InChIKeyFPIABPFBXKNAGP-UHFFFAOYSA-N
MW410.33 g/mol
LogP2.11
Rot. Bonds5

About 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 140872403) has the molecular formula C22H31BN4O3 and a molecular weight of 410.33 g/mol. Its IUPAC name is 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
PubChem CID140872403
Molecular FormulaC22H31BN4O3
Molecular Weight410.33 g/mol
Exact Mass410.25
IUPAC Name1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCOc1ccc(CN2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)CC2)cn1
InChIInChI=1S/C22H31BN4O3/c1-21(2)22(3,4)30-23(29-21)18-7-8-19(24-15-18)27-12-10-26(11-13-27)16-17-6-9-20(28-5)25-14-17/h6-9,14-15H,10-13,16H2,1-5H3
InChIKeyFPIABPFBXKNAGP-UHFFFAOYSA-N
XLogP2.11
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167601286
1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 91798600
1-[(6-methoxy-3-pyridinyl)methyl]-4-methylpiperazine
CID 126759844
2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 165340663
1-ethyl-4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]piperazine
CID 155403164
2-(deuteriomethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 175411176
2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 67198180
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 163352202
8-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine
CID 175650485
4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]pyrazolo[1,5-a]pyrazine
CID 172881764
1-[(6-methoxy-3-pyridinyl)methyl]-N-methylpiperidin-4-amine
CID 62994180

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 140872403) is 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is COc1ccc(CN2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)CC2)cn1.
What is the InChIKey of 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The InChIKey is FPIABPFBXKNAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BN4O3/c1-21(2)22(3,4)30-23(29-21)18-7-8-19(24-15-18)27-12-10-26(11-13-27)16-17-6-9-20(28-5)25-14-17/h6-9,14-15H,10-13,16H2,1-5H3.
What are the key properties of 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine has a molecular weight of 410.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 140872403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).