8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane

C21H28N6 — CID 165156396

IUPAC8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane
SMILESCc1n[nH]c(C)c1-c1c[nH]c2nccc(N3CCCC4(CCCCN4)C3)c12
InChIInChI=1S/C21H28N6/c1-14-18(15(2)26-25-14)16-12-23-20-19(16)17(6-10-22-20)27-11-5-8-21(13-27)7-3-4-9-24-21/h6,10,12,24H,3-5,7-9,11,13H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyOCNMLJWDHYTDDN-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.68
Rot. Bonds2

About 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane

8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane (PubChem CID 165156396) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane
PubChem CID165156396
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane
SMILESCc1n[nH]c(C)c1-c1c[nH]c2nccc(N3CCCC4(CCCCN4)C3)c12
InChIInChI=1S/C21H28N6/c1-14-18(15(2)26-25-14)16-12-23-20-19(16)17(6-10-22-20)27-11-5-8-21(13-27)7-3-4-9-24-21/h6,10,12,24H,3-5,7-9,11,13H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyOCNMLJWDHYTDDN-UHFFFAOYSA-N
XLogP3.68
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
The IUPAC name of 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane (CID 165156396) is 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
The canonical SMILES for 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane is Cc1n[nH]c(C)c1-c1c[nH]c2nccc(N3CCCC4(CCCCN4)C3)c12.
What is the InChIKey of 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
The InChIKey is OCNMLJWDHYTDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-14-18(15(2)26-25-14)16-12-23-20-19(16)17(6-10-22-20)27-11-5-8-21(13-27)7-3-4-9-24-21/h6,10,12,24H,3-5,7-9,11,13H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane has a molecular weight of 364.50 g/mol, XLogP of 3.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 165156396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).