1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

C21H34N2O3+2 — CID 11905601

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)c(OC)c1OC
InChIInChI=1S/C21H32N2O3/c1-24-19-7-6-17(20(25-2)21(19)26-3)14-22-8-10-23(11-9-22)18-13-15-4-5-16(18)12-15/h6-7,15-16,18H,4-5,8-14H2,1-3H3/p+2/t15-,16+,18+/m0/s1
InChIKeyHNQGOVXRLJJCDW-LZLYRXPVSA-P
MW362.51 g/mol
LogP0.18
Rot. Bonds6

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 11905601) has the molecular formula C21H34N2O3+2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID11905601
Molecular FormulaC21H34N2O3+2
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)c(OC)c1OC
InChIInChI=1S/C21H32N2O3/c1-24-19-7-6-17(20(25-2)21(19)26-3)14-22-8-10-23(11-9-22)18-13-15-4-5-16(18)12-15/h6-7,15-16,18H,4-5,8-14H2,1-3H3/p+2/t15-,16+,18+/m0/s1
InChIKeyHNQGOVXRLJJCDW-LZLYRXPVSA-P
XLogP0.18
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 21174895
1-(3-methylcyclohexyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755703
1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6970842
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
(3aS,7aS)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324238
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6966288
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948179

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 11905601) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)c(OC)c1OC.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is HNQGOVXRLJJCDW-LZLYRXPVSA-P. The full InChI is InChI=1S/C21H32N2O3/c1-24-19-7-6-17(20(25-2)21(19)26-3)14-22-8-10-23(11-9-22)18-13-15-4-5-16(18)12-15/h6-7,15-16,18H,4-5,8-14H2,1-3H3/p+2/t15-,16+,18+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 362.51 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 11905601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).