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

C25H25BrN6O — CID 150967349

IUPAC6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCCn1ccc2c(CN3CCN(c4c(C#N)c(=O)n(C)c5ccc(Br)nc45)CC3)cccc21
InChIInChI=1S/C25H25BrN6O/c1-3-31-10-9-18-17(5-4-6-20(18)31)16-30-11-13-32(14-12-30)24-19(15-27)25(33)29(2)21-7-8-22(26)28-23(21)24/h4-10H,3,11-14,16H2,1-2H3
InChIKeyLNJDIFYNMYHOEX-UHFFFAOYSA-N
MW505.42 g/mol
LogP3.86
Rot. Bonds4

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

6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 150967349) has the molecular formula C25H25BrN6O and a molecular weight of 505.42 g/mol. Its IUPAC name is 6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID150967349
Molecular FormulaC25H25BrN6O
Molecular Weight505.42 g/mol
Exact Mass504.13
IUPAC Name6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCCn1ccc2c(CN3CCN(c4c(C#N)c(=O)n(C)c5ccc(Br)nc45)CC3)cccc21
InChIInChI=1S/C25H25BrN6O/c1-3-31-10-9-18-17(5-4-6-20(18)31)16-30-11-13-32(14-12-30)24-19(15-27)25(33)29(2)21-7-8-22(26)28-23(21)24/h4-10H,3,11-14,16H2,1-2H3
InChIKeyLNJDIFYNMYHOEX-UHFFFAOYSA-N
XLogP3.86
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151079562
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-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-[2-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 175976848
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-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151596454
4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 58799127
6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150923488
5-methyl-8-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 151107343
4-[(1-ethylindol-4-yl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70712472

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 150967349) is 6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is CCn1ccc2c(CN3CCN(c4c(C#N)c(=O)n(C)c5ccc(Br)nc45)CC3)cccc21.
What is the InChIKey of 6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is LNJDIFYNMYHOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O/c1-3-31-10-9-18-17(5-4-6-20(18)31)16-30-11-13-32(14-12-30)24-19(15-27)25(33)29(2)21-7-8-22(26)28-23(21)24/h4-10H,3,11-14,16H2,1-2H3.
What are the key properties of 6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 505.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 150967349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).