4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile

C22H20N6 — CID 155530568

IUPAC4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile
SMILESCn1ncc2ccc(N3CCN(c4cncc5ccc(C#N)cc45)CC3)cc21
InChIInChI=1S/C22H20N6/c1-26-21-11-19(5-4-18(21)14-25-26)27-6-8-28(9-7-27)22-15-24-13-17-3-2-16(12-23)10-20(17)22/h2-5,10-11,13-15H,6-9H2,1H3
InChIKeyQAAIOXRRBMXYHH-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.32
Rot. Bonds2

About 4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile

4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile (PubChem CID 155530568) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile
PubChem CID155530568
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile
SMILESCn1ncc2ccc(N3CCN(c4cncc5ccc(C#N)cc45)CC3)cc21
InChIInChI=1S/C22H20N6/c1-26-21-11-19(5-4-18(21)14-25-26)27-6-8-28(9-7-27)22-15-24-13-17-3-2-16(12-23)10-20(17)22/h2-5,10-11,13-15H,6-9H2,1H3
InChIKeyQAAIOXRRBMXYHH-UHFFFAOYSA-N
XLogP3.32
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile?
The IUPAC name of 4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile (CID 155530568) is 4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile.
What is the SMILES notation for 4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile?
The canonical SMILES for 4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile is Cn1ncc2ccc(N3CCN(c4cncc5ccc(C#N)cc45)CC3)cc21.
What is the InChIKey of 4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile?
The InChIKey is QAAIOXRRBMXYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-26-21-11-19(5-4-18(21)14-25-26)27-6-8-28(9-7-27)22-15-24-13-17-3-2-16(12-23)10-20(17)22/h2-5,10-11,13-15H,6-9H2,1H3.
What are the key properties of 4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile?
4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile has a molecular weight of 368.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline-6-carbonitrile is sourced from PubChem (CID 155530568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).