8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

C24H27BrN4O — CID 134595845

IUPAC8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(CN2CCN(c3ccc(Br)cc3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3
InChIInChI=1S/C24H27BrN4O/c1-16-13-17(14-21-22(16)23-20(24(30)27-21)3-2-8-26-23)15-28-9-11-29(12-10-28)19-6-4-18(25)5-7-19/h4-7,13-14,26H,2-3,8-12,15H2,1H3,(H,27,30)
InChIKeyMTGCLPPGFMOPMS-UHFFFAOYSA-N
MW467.41 g/mol
LogP4.28
Rot. Bonds3

About 8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 134595845) has the molecular formula C24H27BrN4O and a molecular weight of 467.41 g/mol. Its IUPAC name is 8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
PubChem CID134595845
Molecular FormulaC24H27BrN4O
Molecular Weight467.41 g/mol
Exact Mass466.14
IUPAC Name8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(CN2CCN(c3ccc(Br)cc3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3
InChIInChI=1S/C24H27BrN4O/c1-16-13-17(14-21-22(16)23-20(24(30)27-21)3-2-8-26-23)15-28-9-11-29(12-10-28)19-6-4-18(25)5-7-19/h4-7,13-14,26H,2-3,8-12,15H2,1H3,(H,27,30)
InChIKeyMTGCLPPGFMOPMS-UHFFFAOYSA-N
XLogP4.28
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 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) is 8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is Cc1cc(CN2CCN(c3ccc(Br)cc3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3.
What is the InChIKey of 8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is MTGCLPPGFMOPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O/c1-16-13-17(14-21-22(16)23-20(24(30)27-21)3-2-8-26-23)15-28-9-11-29(12-10-28)19-6-4-18(25)5-7-19/h4-7,13-14,26H,2-3,8-12,15H2,1H3,(H,27,30).
What are the key properties of 8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 467.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 134595845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).