4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

About 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 166736470) has the molecular formula C29H31N7O5 and a molecular weight of 557.61 g/mol. Its IUPAC name is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name	4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID	166736470
Molecular Formula	C29H31N7O5
Molecular Weight	557.61 g/mol
Exact Mass	557.24
IUPAC Name	4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES	COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OC(O)(O)C(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChI	InChI=1S/C29H31N7O5/c1-28(2,37)29(38,39)41-23-9-24(27-20(10-30)13-33-36(27)17-23)19-5-6-25(31-12-19)34-15-21-8-22(16-34)35(21)14-18-4-7-26(40-3)32-11-18/h4-7,9,11-13,17,21-22,37-39H,8,14-16H2,1-3H3
InChIKey	LGHDAADERHKXOE-UHFFFAOYSA-N
XLogP	1.92
TPSA	152.50 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 166736470) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OC(O)(O)C(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1.

What is the InChIKey of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is LGHDAADERHKXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5/c1-28(2,37)29(38,39)41-23-9-24(27-20(10-30)13-33-36(27)17-23)19-5-6-25(31-12-19)34-15-21-8-22(16-34)35(21)14-18-4-7-26(40-3)32-11-18/h4-7,9,11-13,17,21-22,37-39H,8,14-16H2,1-3H3.

What are the key properties of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 557.61 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1,1,2-trihydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 166736470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).