6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane

C22H36BN5O3 — CID 156900652

IUPAC6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1ccc(CN2C3CC2CN(C2CNC(B4OC(C)(C)C(C)(C)O4)CN2)C3)cn1
InChIInChI=1S/C22H36BN5O3/c1-21(2)22(3,4)31-23(30-21)18-10-25-19(11-24-18)27-13-16-8-17(14-27)28(16)12-15-6-7-20(29-5)26-9-15/h6-7,9,16-19,24-25H,8,10-14H2,1-5H3
InChIKeyPDXOGZYDUALUCD-UHFFFAOYSA-N
MW429.37 g/mol
LogP0.87
Rot. Bonds5

About 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane

6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 156900652) has the molecular formula C22H36BN5O3 and a molecular weight of 429.37 g/mol. Its IUPAC name is 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID156900652
Molecular FormulaC22H36BN5O3
Molecular Weight429.37 g/mol
Exact Mass429.29
IUPAC Name6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1ccc(CN2C3CC2CN(C2CNC(B4OC(C)(C)C(C)(C)O4)CN2)C3)cn1
InChIInChI=1S/C22H36BN5O3/c1-21(2)22(3,4)31-23(30-21)18-10-25-19(11-24-18)27-13-16-8-17(14-27)28(16)12-15-6-7-20(29-5)26-9-15/h6-7,9,16-19,24-25H,8,10-14H2,1-5H3
InChIKeyPDXOGZYDUALUCD-UHFFFAOYSA-N
XLogP0.87
TPSA71.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Related Compounds

6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
CID 170903961
3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 134436290
3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 155408987
3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 175932699
(1R,2S,6R,7S)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane
CID 164818164
(8aS)-7-[(6-methoxy-3-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75537041
4-[(6-methoxy-3-pyridinyl)methyl]piperazine-2,6-dione
CID 55237904
4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 174152568
1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 140872403
2-methoxy-5-[[(2S)-2-methylpiperidin-1-yl]methyl]pyridine
CID 95789080
5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile
CID 174008169
3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 142326740

Frequently Asked Questions

What is the IUPAC name of 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane (CID 156900652) is 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane is COc1ccc(CN2C3CC2CN(C2CNC(B4OC(C)(C)C(C)(C)O4)CN2)C3)cn1.
What is the InChIKey of 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is PDXOGZYDUALUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BN5O3/c1-21(2)22(3,4)31-23(30-21)18-10-25-19(11-24-18)27-13-16-8-17(14-27)28(16)12-15-6-7-20(29-5)26-9-15/h6-7,9,16-19,24-25H,8,10-14H2,1-5H3.
What are the key properties of 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 429.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 156900652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).