4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpent-1-ynyl)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-(4-methylpent-1-ynyl)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-(4-methylpent-1-ynyl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167072210) has the molecular formula C31H31N7O and a molecular weight of 517.64 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-(4-methylpent-1-ynyl)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-(4-methylpent-1-ynyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID	167072210
Molecular Formula	C31H31N7O
Molecular Weight	517.64 g/mol
Exact Mass	517.26
IUPAC Name	4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpent-1-ynyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES	COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(C#CCC(C)C)cn5ncc(C#N)c45)cn2)C3)cn1
InChI	InChI=1S/C31H31N7O/c1-21(2)5-4-6-22-11-28(31-25(13-32)16-35-38(31)18-22)24-8-9-29(33-15-24)36-19-26-12-27(20-36)37(26)17-23-7-10-30(39-3)34-14-23/h7-11,14-16,18,21,26-27H,5,12,17,19-20H2,1-3H3
InChIKey	NXQWWDAHHPLFGL-UHFFFAOYSA-N
XLogP	4.53
TPSA	82.58 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', '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-(4-methylpent-1-ynyl)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-(4-methylpent-1-ynyl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167072210) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpent-1-ynyl)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-(4-methylpent-1-ynyl)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-(4-methylpent-1-ynyl)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(C#CCC(C)C)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-(4-methylpent-1-ynyl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is NXQWWDAHHPLFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O/c1-21(2)5-4-6-22-11-28(31-25(13-32)16-35-38(31)18-22)24-8-9-29(33-15-24)36-19-26-12-27(20-36)37(26)17-23-7-10-30(39-3)34-14-23/h7-11,14-16,18,21,26-27H,5,12,17,19-20H2,1-3H3.

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-(4-methylpent-1-ynyl)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-(4-methylpent-1-ynyl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 517.64 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-(4-methylpent-1-ynyl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167072210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).