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

C30H31N9O — CID 156704104

IUPAC6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CC6CC(C5)N6)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C30H31N9O/c1-40-29-5-2-19(10-33-29)13-38-25-7-26(38)17-37(16-25)28-4-3-20(11-32-28)27-8-24(36-14-22-6-23(15-36)35-22)18-39-30(27)21(9-31)12-34-39/h2-5,8,10-12,18,22-23,25-26,35H,6-7,13-17H2,1H3
InChIKeyBSQGOBUXBCHTJR-UHFFFAOYSA-N
MW533.64 g/mol
LogP2.69
Rot. Bonds6

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

6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 156704104) has the molecular formula C30H31N9O and a molecular weight of 533.64 g/mol. Its IUPAC name is 6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID156704104
Molecular FormulaC30H31N9O
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Name6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CC6CC(C5)N6)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C30H31N9O/c1-40-29-5-2-19(10-33-29)13-38-25-7-26(38)17-37(16-25)28-4-3-20(11-32-28)27-8-24(36-14-22-6-23(15-36)35-22)18-39-30(27)21(9-31)12-34-39/h2-5,8,10-12,18,22-23,25-26,35H,6-7,13-17H2,1H3
InChIKeyBSQGOBUXBCHTJR-UHFFFAOYSA-N
XLogP2.69
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 156704104) is 6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CC6CC(C5)N6)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is BSQGOBUXBCHTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O/c1-40-29-5-2-19(10-33-29)13-38-25-7-26(38)17-37(16-25)28-4-3-20(11-32-28)27-8-24(36-14-22-6-23(15-36)35-22)18-39-30(27)21(9-31)12-34-39/h2-5,8,10-12,18,22-23,25-26,35H,6-7,13-17H2,1H3.
What are the key properties of 6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 533.64 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 156704104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).