4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H40N8O3 — CID 163900841

About 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 163900841) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 163900841
• Molecular Formula: C31H40N8O3
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.32
• IUPAC Name: 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CN(C)CCN1C2CC1CN(c1ccc(-c3cc(OCCN4CCC5(CC4)OCCO5)cn4ncc(C#N)c34)cn1)C2
• InChI: InChI=1S/C31H40N8O3/c1-35(2)9-10-38-25-15-26(38)21-37(20-25)29-4-3-23(18-33-29)28-16-27(22-39-30(28)24(17-32)19-34-39)40-12-11-36-7-5-31(6-8-36)41-13-14-42-31/h3-4,16,18-19,22,25-26H,5-15,20-21H2,1-2H3
• InChIKey: QJSHZPYXRIUXNW-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 94.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 163900841) is 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is CN(C)CCN1C2CC1CN(c1ccc(-c3cc(OCCN4CCC5(CC4)OCCO5)cn4ncc(C#N)c34)cn1)C2.

What is the InChIKey of 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is QJSHZPYXRIUXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-35(2)9-10-38-25-15-26(38)21-37(20-25)29-4-3-23(18-33-29)28-16-27(22-39-30(28)24(17-32)19-34-39)40-12-11-36-7-5-31(6-8-36)41-13-14-42-31/h3-4,16,18-19,22,25-26H,5-15,20-21H2,1-2H3.

What are the key properties of 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 572.71 g/mol, XLogP of 2.31, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[2-(dimethylamino)ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 163900841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).