11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

C22H19N5 — CID 3159268

IUPAC11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESN#Cc1c2c(c(NCc3ccccn3)n3c1nc1ccccc13)CCCC2
InChIInChI=1S/C22H19N5/c23-13-18-16-8-1-2-9-17(16)21(25-14-15-7-5-6-12-24-15)27-20-11-4-3-10-19(20)26-22(18)27/h3-7,10-12,25H,1-2,8-9,14H2
InChIKeyMWJFXWRUCLDVCS-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.25
Rot. Bonds3

About 11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (PubChem CID 3159268) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
PubChem CID3159268
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESN#Cc1c2c(c(NCc3ccccn3)n3c1nc1ccccc13)CCCC2
InChIInChI=1S/C22H19N5/c23-13-18-16-8-1-2-9-17(16)21(25-14-15-7-5-6-12-24-15)27-20-11-4-3-10-19(20)26-22(18)27/h3-7,10-12,25H,1-2,8-9,14H2
InChIKeyMWJFXWRUCLDVCS-UHFFFAOYSA-N
XLogP4.25
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The IUPAC name of 11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (CID 3159268) is 11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.
What is the SMILES notation for 11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The canonical SMILES for 11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is N#Cc1c2c(c(NCc3ccccn3)n3c1nc1ccccc13)CCCC2.
What is the InChIKey of 11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The InChIKey is MWJFXWRUCLDVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5/c23-13-18-16-8-1-2-9-17(16)21(25-14-15-7-5-6-12-24-15)27-20-11-4-3-10-19(20)26-22(18)27/h3-7,10-12,25H,1-2,8-9,14H2.
What are the key properties of 11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(pyridin-2-ylmethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is sourced from PubChem (CID 3159268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).