1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one

C22H22BrN4O+ — CID 123959747

IUPAC1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
SMILESO=c1ccn(C2CCCN(Cc3ccccc3)C2)c2c1c[nH+]c1[nH]cc(Br)c12
InChIInChI=1S/C22H21BrN4O/c23-18-12-25-22-20(18)21-17(11-24-22)19(28)8-10-27(21)16-7-4-9-26(14-16)13-15-5-2-1-3-6-15/h1-3,5-6,8,10-12,16H,4,7,9,13-14H2,(H,24,25)/p+1
InChIKeyPTWDQFZMFJRSJU-UHFFFAOYSA-O
MW438.35 g/mol
LogP3.90
Rot. Bonds3

About 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one

1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one (PubChem CID 123959747) has the molecular formula C22H22BrN4O+ and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one.

Molecular Properties

Compound Name1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
PubChem CID123959747
Molecular FormulaC22H22BrN4O+
Molecular Weight438.35 g/mol
Exact Mass437.10
IUPAC Name1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
SMILESO=c1ccn(C2CCCN(Cc3ccccc3)C2)c2c1c[nH+]c1[nH]cc(Br)c12
InChIInChI=1S/C22H21BrN4O/c23-18-12-25-22-20(18)21-17(11-24-22)19(28)8-10-27(21)16-7-4-9-26(14-16)13-15-5-2-1-3-6-15/h1-3,5-6,8,10-12,16H,4,7,9,13-14H2,(H,24,25)/p+1
InChIKeyPTWDQFZMFJRSJU-UHFFFAOYSA-O
XLogP3.90
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzylpiperidin-3-yl)imidazolidin-2-one
CID 78980069
1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one
CID 168503517
4-amino-1-(1-benzylpiperidin-3-yl)pyrrolidin-2-one
CID 64590686
[1-[(3R)-1-benzylpiperidin-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680507
1-[(3R)-1-benzylpiperidin-3-yl]-4-ethenylpyrrolidin-2-one
CID 168683832
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
CID 123669985
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
CID 68706242
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 89411352
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
8-benzoyl-3-[(3R)-1-benzylpiperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 129360807
2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone
CID 159940455

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
The IUPAC name of 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one (CID 123959747) is 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one.
What is the SMILES notation for 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
The canonical SMILES for 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one is O=c1ccn(C2CCCN(Cc3ccccc3)C2)c2c1c[nH+]c1[nH]cc(Br)c12.
What is the InChIKey of 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
The InChIKey is PTWDQFZMFJRSJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21BrN4O/c23-18-12-25-22-20(18)21-17(11-24-22)19(28)8-10-27(21)16-7-4-9-26(14-16)13-15-5-2-1-3-6-15/h1-3,5-6,8,10-12,16H,4,7,9,13-14H2,(H,24,25)/p+1.
What are the key properties of 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one has a molecular weight of 438.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-3-yl)-9-bromo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one is sourced from PubChem (CID 123959747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).