4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile

C29H31N9O — CID 155180878

IUPAC4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCNCC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C29H31N9O/c1-39-28-5-2-20(13-33-28)16-37-24-10-25(37)18-36(17-24)27-4-3-21(14-32-27)26-11-23(35-8-6-31-7-9-35)19-38-29(26)22(12-30)15-34-38/h2-5,11,13-15,19,24-25,31H,6-10,16-18H2,1H3
InChIKeyOKQBSSHHQHTUOB-UHFFFAOYSA-N
MW521.63 g/mol
LogP2.54
Rot. Bonds6

About 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-piperazin-1-ylpyrazolo[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-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155180878) has the molecular formula C29H31N9O and a molecular weight of 521.63 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-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155180878
Molecular FormulaC29H31N9O
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Name4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCNCC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C29H31N9O/c1-39-28-5-2-20(13-33-28)16-37-24-10-25(37)18-36(17-24)27-4-3-21(14-32-27)26-11-23(35-8-6-31-7-9-35)19-38-29(26)22(12-30)15-34-38/h2-5,11,13-15,19,24-25,31H,6-10,16-18H2,1H3
InChIKeyOKQBSSHHQHTUOB-UHFFFAOYSA-N
XLogP2.54
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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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-piperazin-1-ylpyrazolo[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-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155180878) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-piperazin-1-ylpyrazolo[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-piperazin-1-ylpyrazolo[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-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCNCC5)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-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is OKQBSSHHQHTUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O/c1-39-28-5-2-20(13-33-28)16-37-24-10-25(37)18-36(17-24)27-4-3-21(14-32-27)26-11-23(35-8-6-31-7-9-35)19-38-29(26)22(12-30)15-34-38/h2-5,11,13-15,19,24-25,31H,6-10,16-18H2,1H3.
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-piperazin-1-ylpyrazolo[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-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 521.63 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155180878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).