azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone

C24H33N2O3+ — CID 9320161

IUPACazepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
SMILESCOc1ccc2ccc(O)c(C[NH+]3CCC(C(=O)N4CCCCCC4)CC3)c2c1
InChIInChI=1S/C24H32N2O3/c1-29-20-8-6-18-7-9-23(27)22(21(18)16-20)17-25-14-10-19(11-15-25)24(28)26-12-4-2-3-5-13-26/h6-9,16,19,27H,2-5,10-15,17H2,1H3/p+1
InChIKeyLOEMJKXSHQHJAE-UHFFFAOYSA-O
MW397.54 g/mol
LogP2.75
Rot. Bonds4

About azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone

azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone (PubChem CID 9320161) has the molecular formula C24H33N2O3+ and a molecular weight of 397.54 g/mol. Its IUPAC name is azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
PubChem CID9320161
Molecular FormulaC24H33N2O3+
Molecular Weight397.54 g/mol
Exact Mass397.25
IUPAC Nameazepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
SMILESCOc1ccc2ccc(O)c(C[NH+]3CCC(C(=O)N4CCCCCC4)CC3)c2c1
InChIInChI=1S/C24H32N2O3/c1-29-20-8-6-18-7-9-23(27)22(21(18)16-20)17-25-14-10-19(11-15-25)24(28)26-12-4-2-3-5-13-26/h6-9,16,19,27H,2-5,10-15,17H2,1H3/p+1
InChIKeyLOEMJKXSHQHJAE-UHFFFAOYSA-O
XLogP2.75
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone with MolForge

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Related Compounds

1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxynaphthalen-2-ol
CID 7911135
pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6981341
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 7299453
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
CID 9330737
1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 75412809
3-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 110363209
N-(4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145697
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
azepan-1-yl-[1-[(1-ethyl-5-methoxyindol-3-yl)methyl]piperidin-4-yl]methanone
CID 53117764
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone (CID 9320161) is azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone is COc1ccc2ccc(O)c(C[NH+]3CCC(C(=O)N4CCCCCC4)CC3)c2c1.
What is the InChIKey of azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone?
The InChIKey is LOEMJKXSHQHJAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N2O3/c1-29-20-8-6-18-7-9-23(27)22(21(18)16-20)17-25-14-10-19(11-15-25)24(28)26-12-4-2-3-5-13-26/h6-9,16,19,27H,2-5,10-15,17H2,1H3/p+1.
What are the key properties of azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone?
azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone has a molecular weight of 397.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone is sourced from PubChem (CID 9320161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).