11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

C21H23N5 — CID 662001

IUPAC11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESCN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)CC1
InChIInChI=1S/C21H23N5/c1-24-10-12-25(13-11-24)21-16-7-3-2-6-15(16)17(14-22)20-23-18-8-4-5-9-19(18)26(20)21/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyFRPPGQONZZIMSE-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.99
Rot. Bonds1

About 11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (PubChem CID 662001) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is 11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
PubChem CID662001
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESCN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)CC1
InChIInChI=1S/C21H23N5/c1-24-10-12-25(13-11-24)21-16-7-3-2-6-15(16)17(14-22)20-23-18-8-4-5-9-19(18)26(20)21/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyFRPPGQONZZIMSE-UHFFFAOYSA-N
XLogP2.99
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The IUPAC name of 11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (CID 662001) is 11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.
What is the SMILES notation for 11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The canonical SMILES for 11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)CC1.
What is the InChIKey of 11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The InChIKey is FRPPGQONZZIMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c1-24-10-12-25(13-11-24)21-16-7-3-2-6-15(16)17(14-22)20-23-18-8-4-5-9-19(18)26(20)21/h4-5,8-9H,2-3,6-7,10-13H2,1H3.
What are the key properties of 11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is sourced from PubChem (CID 662001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).