2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

C20H18ClN5O — CID 78333510

IUPAC2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(Cc3cc(Cl)c4cccnc4c3O)CC2)c1
InChIInChI=1S/C20H18ClN5O/c21-17-11-15(20(27)19-16(17)2-1-4-24-19)13-25-6-8-26(9-7-25)18-10-14(12-22)3-5-23-18/h1-5,10-11,27H,6-9,13H2
InChIKeyVBYDMKHREXNELK-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.18
Rot. Bonds3

About 2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 78333510) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID78333510
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(Cc3cc(Cl)c4cccnc4c3O)CC2)c1
InChIInChI=1S/C20H18ClN5O/c21-17-11-15(20(27)19-16(17)2-1-4-24-19)13-25-6-8-26(9-7-25)18-10-14(12-22)3-5-23-18/h1-5,10-11,27H,6-9,13H2
InChIKeyVBYDMKHREXNELK-UHFFFAOYSA-N
XLogP3.18
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 716609
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-ol;dihydrochloride
CID 131888000
2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 31962165
2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 33207768
2-[4-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-hydroxypropyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 166234338
5,7-bis(piperidin-1-ylmethyl)quinolin-8-ol
CID 3470863
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 43521668
5-bromo-7-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]quinolin-8-ol
CID 3287143
5-chloro-7-(chloromethyl)quinolin-8-ol
CID 4702114
5-chloro-6-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]pyridine-3-carboxamide
CID 56816116
N-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]cyclohexanecarboxamide
CID 91667484
16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one
CID 11103280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 78333510) is 2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(Cc3cc(Cl)c4cccnc4c3O)CC2)c1.
What is the InChIKey of 2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is VBYDMKHREXNELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c21-17-11-15(20(27)19-16(17)2-1-4-24-19)13-25-6-8-26(9-7-25)18-10-14(12-22)3-5-23-18/h1-5,10-11,27H,6-9,13H2.
What are the key properties of 2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 379.85 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 78333510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).