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

C24H36Cl2N2O3 — CID 45262373

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCOC(=O)C23CC4CC2C[C@H](C4)C3)CC1.Cl.Cl
InChIInChI=1S/C24H34N2O3.2ClH/c1-28-22-6-3-2-5-21(22)26-10-8-25(9-11-26)7-4-12-29-23(27)24-16-18-13-19(17-24)15-20(24)14-18;;/h2-3,5-6,18-20H,4,7-17H2,1H3;2*1H/t18-,19?,20?,24?;;/m0../s1
InChIKeyCSABIQISUOFTAA-SWKWWERUSA-N
MW471.47 g/mol
LogP4.42
Rot. Bonds7

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

3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride (PubChem CID 45262373) has the molecular formula C24H36Cl2N2O3 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride
PubChem CID45262373
Molecular FormulaC24H36Cl2N2O3
Molecular Weight471.47 g/mol
Exact Mass470.21
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCOC(=O)C23CC4CC2C[C@H](C4)C3)CC1.Cl.Cl
InChIInChI=1S/C24H34N2O3.2ClH/c1-28-22-6-3-2-5-21(22)26-10-8-25(9-11-26)7-4-12-29-23(27)24-16-18-13-19(17-24)15-20(24)14-18;;/h2-3,5-6,18-20H,4,7-17H2,1H3;2*1H/t18-,19?,20?,24?;;/m0../s1
InChIKeyCSABIQISUOFTAA-SWKWWERUSA-N
XLogP4.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride (CID 45262373) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride is COc1ccccc1N1CCN(CCCOC(=O)C23CC4CC2C[C@H](C4)C3)CC1.Cl.Cl.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride?
The InChIKey is CSABIQISUOFTAA-SWKWWERUSA-N. The full InChI is InChI=1S/C24H34N2O3.2ClH/c1-28-22-6-3-2-5-21(22)26-10-8-25(9-11-26)7-4-12-29-23(27)24-16-18-13-19(17-24)15-20(24)14-18;;/h2-3,5-6,18-20H,4,7-17H2,1H3;2*1H/t18-,19?,20?,24?;;/m0../s1.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride?
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride has a molecular weight of 471.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride is sourced from PubChem (CID 45262373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).