4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline

C21H21N5 — CID 155533469

IUPAC4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline
SMILESCn1cc2ccc(N3CCN(c4cncc5ccccc45)CC3)cc2n1
InChIInChI=1S/C21H21N5/c1-24-15-17-6-7-18(12-20(17)23-24)25-8-10-26(11-9-25)21-14-22-13-16-4-2-3-5-19(16)21/h2-7,12-15H,8-11H2,1H3
InChIKeyLKOAVQQYLMAPHB-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.45
Rot. Bonds2

About 4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline

4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline (PubChem CID 155533469) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline
PubChem CID155533469
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline
SMILESCn1cc2ccc(N3CCN(c4cncc5ccccc45)CC3)cc2n1
InChIInChI=1S/C21H21N5/c1-24-15-17-6-7-18(12-20(17)23-24)25-8-10-26(11-9-25)21-14-22-13-16-4-2-3-5-19(16)21/h2-7,12-15H,8-11H2,1H3
InChIKeyLKOAVQQYLMAPHB-UHFFFAOYSA-N
XLogP3.45
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ly-364947
CID 447966
3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium
CID 5289508
6-Phenyl-5-[5-[3-[2-(1,2,3,4-Tetrahydroacridin-9-Ylamino)ethyl]-1,2,3-Triazol-4-Yl]pentyl]phenanthridin-5-Ium-3,8-Diamine
CID 11193070
Dihydropyrrolopyrazole, 7d
CID 9946092
2-Phenyl-2H-pyrazolo[4,3-c]quinoline
CID 11470612
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504557
(R)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 16059780
2-Methyl-5-(4-{2-[3-(1H-pyrazol-1-yl)phenyl]ethyl}-1-piperazinyl)quinoline
CID 49850772
N-[1-(3-fluoropropyl)azetidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine
CID 134453535
6-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453564
6-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453567
US10131663, Example 25
CID 134459023

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline?
The IUPAC name of 4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline (CID 155533469) is 4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline.
What is the SMILES notation for 4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline?
The canonical SMILES for 4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline is Cn1cc2ccc(N3CCN(c4cncc5ccccc45)CC3)cc2n1.
What is the InChIKey of 4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline?
The InChIKey is LKOAVQQYLMAPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-24-15-17-6-7-18(12-20(17)23-24)25-8-10-26(11-9-25)21-14-22-13-16-4-2-3-5-19(16)21/h2-7,12-15H,8-11H2,1H3.
What are the key properties of 4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline?
4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline has a molecular weight of 343.43 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylindazol-6-yl)piperazin-1-yl]isoquinoline is sourced from PubChem (CID 155533469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).