4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile

C25H27N5O2 — CID 146221543

IUPAC4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCON1CCCc2c1c1ccc(CN3CCN(c4ccc(C#N)cc4)CC3)cc1[nH]c2=O
InChIInChI=1S/C25H27N5O2/c1-32-30-10-2-3-22-24(30)21-9-6-19(15-23(21)27-25(22)31)17-28-11-13-29(14-12-28)20-7-4-18(16-26)5-8-20/h4-9,15H,2-3,10-14,17H2,1H3,(H,27,31)
InChIKeySKGTUPRTBUTTLP-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.04
Rot. Bonds4

About 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile

4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 146221543) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID146221543
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCON1CCCc2c1c1ccc(CN3CCN(c4ccc(C#N)cc4)CC3)cc1[nH]c2=O
InChIInChI=1S/C25H27N5O2/c1-32-30-10-2-3-22-24(30)21-9-6-19(15-23(21)27-25(22)31)17-28-11-13-29(14-12-28)20-7-4-18(16-26)5-8-20/h4-9,15H,2-3,10-14,17H2,1H3,(H,27,31)
InChIKeySKGTUPRTBUTTLP-UHFFFAOYSA-N
XLogP3.04
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

8-[[4-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 145204389
8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 134595845
8-[[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 134595879
3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde
CID 161349258
8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 145204373
10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 134586984
2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile
CID 134595876
8-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 145204402
8-(diethylaminomethyl)-1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one
CID 58424906
3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 135127197
6-[4-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168856773
6-[4-[(2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen
CID 168995309

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (CID 146221543) is 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile is CON1CCCc2c1c1ccc(CN3CCN(c4ccc(C#N)cc4)CC3)cc1[nH]c2=O.
What is the InChIKey of 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is SKGTUPRTBUTTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-32-30-10-2-3-22-24(30)21-9-6-19(15-23(21)27-25(22)31)17-28-11-13-29(14-12-28)20-7-4-18(16-26)5-8-20/h4-9,15H,2-3,10-14,17H2,1H3,(H,27,31).
What are the key properties of 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 429.52 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 146221543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).