2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride

C23H33ClN2O3 — CID 45262451

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride
SMILESCOc1ccccc1N1CCN(CCOC(=O)C23CC4CC2C[C@H](C4)C3)CC1.Cl
InChIInChI=1S/C23H32N2O3.ClH/c1-27-21-5-3-2-4-20(21)25-8-6-24(7-9-25)10-11-28-22(26)23-15-17-12-18(16-23)14-19(23)13-17;/h2-5,17-19H,6-16H2,1H3;1H/t17-,18?,19?,23?;/m0./s1
InChIKeyWYAUYBMVUBGWTK-OXAZMAQJSA-N
MW420.98 g/mol
LogP3.61
Rot. Bonds6

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride

2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride (PubChem CID 45262451) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride
PubChem CID45262451
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride
SMILESCOc1ccccc1N1CCN(CCOC(=O)C23CC4CC2C[C@H](C4)C3)CC1.Cl
InChIInChI=1S/C23H32N2O3.ClH/c1-27-21-5-3-2-4-20(21)25-8-6-24(7-9-25)10-11-28-22(26)23-15-17-12-18(16-23)14-19(23)13-17;/h2-5,17-19H,6-16H2,1H3;1H/t17-,18?,19?,23?;/m0./s1
InChIKeyWYAUYBMVUBGWTK-OXAZMAQJSA-N
XLogP3.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride with MolForge

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Related Compounds

2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl tricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 4742716
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl N-tert-butylcarbamate
CID 54039106
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
CID 10551106
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl carbamate
CID 44538760
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
N'-(2-methoxyethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268802
(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 25266111
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
CID 174365848
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]piperidine-2,6-diol;hydrochloride
CID 141019598

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride (CID 45262451) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride is COc1ccccc1N1CCN(CCOC(=O)C23CC4CC2C[C@H](C4)C3)CC1.Cl.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride?
The InChIKey is WYAUYBMVUBGWTK-OXAZMAQJSA-N. The full InChI is InChI=1S/C23H32N2O3.ClH/c1-27-21-5-3-2-4-20(21)25-8-6-24(7-9-25)10-11-28-22(26)23-15-17-12-18(16-23)14-19(23)13-17;/h2-5,17-19H,6-16H2,1H3;1H/t17-,18?,19?,23?;/m0./s1.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride?
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride has a molecular weight of 420.98 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride is sourced from PubChem (CID 45262451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).