6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C22H22BrN5O2 — CID 151079562

IUPAC6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCc1cccc(O)c1CN1CCN(c2c(C#N)c(=O)n(C)c3ccc(Br)nc23)CC1
InChIInChI=1S/C22H22BrN5O2/c1-14-4-3-5-18(29)16(14)13-27-8-10-28(11-9-27)21-15(12-24)22(30)26(2)17-6-7-19(23)25-20(17)21/h3-7,29H,8-11,13H2,1-2H3
InChIKeyMJVJXJHSIZBUJX-UHFFFAOYSA-N
MW468.36 g/mol
LogP2.90
Rot. Bonds3

About 6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 151079562) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID151079562
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCc1cccc(O)c1CN1CCN(c2c(C#N)c(=O)n(C)c3ccc(Br)nc23)CC1
InChIInChI=1S/C22H22BrN5O2/c1-14-4-3-5-18(29)16(14)13-27-8-10-28(11-9-27)21-15(12-24)22(30)26(2)17-6-7-19(23)25-20(17)21/h3-7,29H,8-11,13H2,1-2H3
InChIKeyMJVJXJHSIZBUJX-UHFFFAOYSA-N
XLogP2.90
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-[4-[(2-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151789226
6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151596454
8-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 151612324
6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151095410
6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150967349
6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150923488
6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150215107
6-chloro-1-methyl-2-oxo-4-[4-[(2-oxo-1,3-dihydroindol-7-yl)methyl]piperazin-1-yl]-1,5-naphthyridine-3-carbonitrile
CID 151488565
4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 58799127
5-methyl-8-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 151107343
8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146529826
5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466046

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 151079562) is 6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is Cc1cccc(O)c1CN1CCN(c2c(C#N)c(=O)n(C)c3ccc(Br)nc23)CC1.
What is the InChIKey of 6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is MJVJXJHSIZBUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-14-4-3-5-18(29)16(14)13-27-8-10-28(11-9-27)21-15(12-24)22(30)26(2)17-6-7-19(23)25-20(17)21/h3-7,29H,8-11,13H2,1-2H3.
What are the key properties of 6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 468.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 151079562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).