1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol

C24H29FN2O3+2 — CID 9330737

IUPAC1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
SMILESCOc1ccc2ccc(O)c(C[NH+]3CC[NH+](Cc4cc(F)ccc4OC)CC3)c2c1
InChIInChI=1S/C24H27FN2O3/c1-29-20-6-3-17-4-7-23(28)22(21(17)14-20)16-27-11-9-26(10-12-27)15-18-13-19(25)5-8-24(18)30-2/h3-8,13-14,28H,9-12,15-16H2,1-2H3/p+2
InChIKeyBWMNKYCMRPMFLQ-UHFFFAOYSA-P
MW412.51 g/mol
LogP1.19
Rot. Bonds6

About 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol

1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol (PubChem CID 9330737) has the molecular formula C24H29FN2O3+2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol.

Molecular Properties

Compound Name1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
PubChem CID9330737
Molecular FormulaC24H29FN2O3+2
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
SMILESCOc1ccc2ccc(O)c(C[NH+]3CC[NH+](Cc4cc(F)ccc4OC)CC3)c2c1
InChIInChI=1S/C24H27FN2O3/c1-29-20-6-3-17-4-7-23(28)22(21(17)14-20)16-27-11-9-26(10-12-27)15-18-13-19(25)5-8-24(18)30-2/h3-8,13-14,28H,9-12,15-16H2,1-2H3/p+2
InChIKeyBWMNKYCMRPMFLQ-UHFFFAOYSA-P
XLogP1.19
TPSA47.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol with MolForge

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Related Compounds

1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
CID 9330494
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
CID 8892910
N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245296
1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxynaphthalen-2-ol
CID 7911135
1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
CID 9324179
azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320161
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
CID 4741512
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7095053
1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol?
The IUPAC name of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol (CID 9330737) is 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol.
What is the SMILES notation for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol?
The canonical SMILES for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol is COc1ccc2ccc(O)c(C[NH+]3CC[NH+](Cc4cc(F)ccc4OC)CC3)c2c1.
What is the InChIKey of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol?
The InChIKey is BWMNKYCMRPMFLQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H27FN2O3/c1-29-20-6-3-17-4-7-23(28)22(21(17)14-20)16-27-11-9-26(10-12-27)15-18-13-19(25)5-8-24(18)30-2/h3-8,13-14,28H,9-12,15-16H2,1-2H3/p+2.
What are the key properties of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol?
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol has a molecular weight of 412.51 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol is sourced from PubChem (CID 9330737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).