[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate

C21H21ClN4O2 — CID 3464185

IUPAC[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate
SMILESCN1CCN(Cc2cc(Cl)c3cccnc3c2OC(=O)c2ccncc2)CC1
InChIInChI=1S/C21H21ClN4O2/c1-25-9-11-26(12-10-25)14-16-13-18(22)17-3-2-6-24-19(17)20(16)28-21(27)15-4-7-23-8-5-15/h2-8,13H,9-12,14H2,1H3
InChIKeyDPXYQYWDPLJBKE-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.25
Rot. Bonds4

About [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate

[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate (PubChem CID 3464185) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate
PubChem CID3464185
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate
SMILESCN1CCN(Cc2cc(Cl)c3cccnc3c2OC(=O)c2ccncc2)CC1
InChIInChI=1S/C21H21ClN4O2/c1-25-9-11-26(12-10-25)14-16-13-18(22)17-3-2-6-24-19(17)20(16)28-21(27)15-4-7-23-8-5-15/h2-8,13H,9-12,14H2,1H3
InChIKeyDPXYQYWDPLJBKE-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate
CID 4514076
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-ol;dihydrochloride
CID 131888000
5-chloro-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 716609
5-chloro-8-(pyridin-2-ylmethoxy)-7-(pyrrolidin-1-ylmethyl)quinoline
CID 4702087
ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
CID 3471245
methanol;5-[(4-methyl-1,4-diazepan-1-yl)methyl]quinolin-8-ol
CID 142849611
1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea
CID 91667442
N-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]cyclohexanecarboxamide
CID 91667484
2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 78333510
[5-(morpholin-4-ylmethyl)quinolin-8-yl] 4-methylbenzoate
CID 5119422
[4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78898172
N-[(5-chloroquinolin-8-yl)methyl]-4-methylpiperazin-1-amine
CID 115959485

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate?
The IUPAC name of [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate (CID 3464185) is [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate.
What is the SMILES notation for [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate?
The canonical SMILES for [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate is CN1CCN(Cc2cc(Cl)c3cccnc3c2OC(=O)c2ccncc2)CC1.
What is the InChIKey of [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate?
The InChIKey is DPXYQYWDPLJBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-25-9-11-26(12-10-25)14-16-13-18(22)17-3-2-6-24-19(17)20(16)28-21(27)15-4-7-23-8-5-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate?
[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate has a molecular weight of 396.88 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate is sourced from PubChem (CID 3464185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).