2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride

C27H31ClN2O4 — CID 71300838

IUPAC2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN3CCN(C(=O)c4ccccc4)CC3)ccc2c1.Cl
InChIInChI=1S/C27H30N2O4.ClH/c1-20(22-8-9-24-19-25(32-2)11-10-23(24)18-22)27(31)33-17-16-28-12-14-29(15-13-28)26(30)21-6-4-3-5-7-21;/h3-11,18-20H,12-17H2,1-2H3;1H/t20-;/m0./s1
InChIKeyGHCVHGBIXOKGMF-BDQAORGHSA-N
MW483.01 g/mol
LogP4.37
Rot. Bonds7

About 2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride

2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride (PubChem CID 71300838) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
PubChem CID71300838
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Name2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN3CCN(C(=O)c4ccccc4)CC3)ccc2c1.Cl
InChIInChI=1S/C27H30N2O4.ClH/c1-20(22-8-9-24-19-25(32-2)11-10-23(24)18-22)27(31)33-17-16-28-12-14-29(15-13-28)26(30)21-6-4-3-5-7-21;/h3-11,18-20H,12-17H2,1-2H3;1H/t20-;/m0./s1
InChIKeyGHCVHGBIXOKGMF-BDQAORGHSA-N
XLogP4.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride (CID 71300838) is 2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride is COc1ccc2cc([C@H](C)C(=O)OCCN3CCN(C(=O)c4ccccc4)CC3)ccc2c1.Cl.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The InChIKey is GHCVHGBIXOKGMF-BDQAORGHSA-N. The full InChI is InChI=1S/C27H30N2O4.ClH/c1-20(22-8-9-24-19-25(32-2)11-10-23(24)18-22)27(31)33-17-16-28-12-14-29(15-13-28)26(30)21-6-4-3-5-7-21;/h3-11,18-20H,12-17H2,1-2H3;1H/t20-;/m0./s1.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride has a molecular weight of 483.01 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 71300838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).