1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline

C23H21ClN4 — CID 134017908

IUPAC1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline
SMILESClc1nc(N2CCN(Cc3cccc4cccnc34)CC2)cc2ccccc12
InChIInChI=1S/C23H21ClN4/c24-23-20-9-2-1-5-18(20)15-21(26-23)28-13-11-27(12-14-28)16-19-7-3-6-17-8-4-10-25-22(17)19/h1-10,15H,11-14,16H2
InChIKeyURMIAAHNFRYIED-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.76
Rot. Bonds3

About 1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline

1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline (PubChem CID 134017908) has the molecular formula C23H21ClN4 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline
PubChem CID134017908
Molecular FormulaC23H21ClN4
Molecular Weight388.90 g/mol
Exact Mass388.15
IUPAC Name1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline
SMILESClc1nc(N2CCN(Cc3cccc4cccnc34)CC2)cc2ccccc12
InChIInChI=1S/C23H21ClN4/c24-23-20-9-2-1-5-18(20)15-21(26-23)28-13-11-27(12-14-28)16-19-7-3-6-17-8-4-10-25-22(17)19/h1-10,15H,11-14,16H2
InChIKeyURMIAAHNFRYIED-UHFFFAOYSA-N
XLogP4.76
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 17451460
8-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]quinoline
CID 18168047
1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline
CID 30756568
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370
8-chloro-7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 146025660
1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline
CID 133452296
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline
CID 18131319
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
8-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-6-fluoroquinoline
CID 86868224
8-chloro-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline
CID 146025679
2-chloro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 9346935
2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30756630

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline?
The IUPAC name of 1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline (CID 134017908) is 1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline.
What is the SMILES notation for 1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline?
The canonical SMILES for 1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline is Clc1nc(N2CCN(Cc3cccc4cccnc34)CC2)cc2ccccc12.
What is the InChIKey of 1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline?
The InChIKey is URMIAAHNFRYIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4/c24-23-20-9-2-1-5-18(20)15-21(26-23)28-13-11-27(12-14-28)16-19-7-3-6-17-8-4-10-25-22(17)19/h1-10,15H,11-14,16H2.
What are the key properties of 1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline?
1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline has a molecular weight of 388.90 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline is sourced from PubChem (CID 134017908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).