4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile

C21H20N4 — CID 143417117

IUPAC4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile
SMILESN#Cc1ccc(C2CCCCCc3cncn32)c(-c2cccnc2)c1
InChIInChI=1S/C21H20N4/c22-12-16-8-9-19(20(11-16)17-5-4-10-23-13-17)21-7-3-1-2-6-18-14-24-15-25(18)21/h4-5,8-11,13-15,21H,1-3,6-7H2
InChIKeyLVVMKKNFZCHDQT-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.52
Rot. Bonds2

About 4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile

4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile (PubChem CID 143417117) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile.

Molecular Properties

Compound Name4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile
PubChem CID143417117
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile
SMILESN#Cc1ccc(C2CCCCCc3cncn32)c(-c2cccnc2)c1
InChIInChI=1S/C21H20N4/c22-12-16-8-9-19(20(11-16)17-5-4-10-23-13-17)21-7-3-1-2-6-18-14-24-15-25(18)21/h4-5,8-11,13-15,21H,1-3,6-7H2
InChIKeyLVVMKKNFZCHDQT-UHFFFAOYSA-N
XLogP4.52
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile?
The IUPAC name of 4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile (CID 143417117) is 4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile.
What is the SMILES notation for 4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile?
The canonical SMILES for 4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile is N#Cc1ccc(C2CCCCCc3cncn32)c(-c2cccnc2)c1.
What is the InChIKey of 4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile?
The InChIKey is LVVMKKNFZCHDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c22-12-16-8-9-19(20(11-16)17-5-4-10-23-13-17)21-7-3-1-2-6-18-14-24-15-25(18)21/h4-5,8-11,13-15,21H,1-3,6-7H2.
What are the key properties of 4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile?
4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile has a molecular weight of 328.42 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile is sourced from PubChem (CID 143417117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).