1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane

C21H28N6 — CID 165156488

IUPAC1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane
SMILESCCN1CCCCC12CCCN(c1ccnc3[nH]cc(-c4ncc[nH]4)c13)C2
InChIInChI=1S/C21H28N6/c1-2-27-13-4-3-7-21(27)8-5-12-26(15-21)17-6-9-22-20-18(17)16(14-25-20)19-23-10-11-24-19/h6,9-11,14H,2-5,7-8,12-13,15H2,1H3,(H,22,25)(H,23,24)
InChIKeyJUDDACYFKPQFQQ-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.80
Rot. Bonds3

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

1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane (PubChem CID 165156488) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane
PubChem CID165156488
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane
SMILESCCN1CCCCC12CCCN(c1ccnc3[nH]cc(-c4ncc[nH]4)c13)C2
InChIInChI=1S/C21H28N6/c1-2-27-13-4-3-7-21(27)8-5-12-26(15-21)17-6-9-22-20-18(17)16(14-25-20)19-23-10-11-24-19/h6,9-11,14H,2-5,7-8,12-13,15H2,1H3,(H,22,25)(H,23,24)
InChIKeyJUDDACYFKPQFQQ-UHFFFAOYSA-N
XLogP3.80
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
The IUPAC name of 1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane (CID 165156488) is 1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
The canonical SMILES for 1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane is CCN1CCCCC12CCCN(c1ccnc3[nH]cc(-c4ncc[nH]4)c13)C2.
What is the InChIKey of 1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
The InChIKey is JUDDACYFKPQFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-2-27-13-4-3-7-21(27)8-5-12-26(15-21)17-6-9-22-20-18(17)16(14-25-20)19-23-10-11-24-19/h6,9-11,14H,2-5,7-8,12-13,15H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
1-ethyl-8-[3-(1H-imidazol-2-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 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[3-(1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 165156488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).