2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride

C29H33ClN2O4 — CID 71300840

IUPAC2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN3CCN(C(=O)/C=C/c4ccccc4)CC3)ccc2c1.Cl
InChIInChI=1S/C29H32N2O4.ClH/c1-22(24-9-10-26-21-27(34-2)12-11-25(26)20-24)29(33)35-19-18-30-14-16-31(17-15-30)28(32)13-8-23-6-4-3-5-7-23;/h3-13,20-22H,14-19H2,1-2H3;1H/b13-8+;/t22-;/m0./s1
InChIKeyMOEDKLYEGWXZMX-LZVFAFQISA-N
MW509.05 g/mol
LogP4.77
Rot. Bonds8

About 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride

2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride (PubChem CID 71300840) has the molecular formula C29H33ClN2O4 and a molecular weight of 509.05 g/mol. Its IUPAC name is 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Name2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
PubChem CID71300840
Molecular FormulaC29H33ClN2O4
Molecular Weight509.05 g/mol
Exact Mass508.21
IUPAC Name2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN3CCN(C(=O)/C=C/c4ccccc4)CC3)ccc2c1.Cl
InChIInChI=1S/C29H32N2O4.ClH/c1-22(24-9-10-26-21-27(34-2)12-11-25(26)20-24)29(33)35-19-18-30-14-16-31(17-15-30)28(32)13-8-23-6-4-3-5-7-23;/h3-13,20-22H,14-19H2,1-2H3;1H/b13-8+;/t22-;/m0./s1
InChIKeyMOEDKLYEGWXZMX-LZVFAFQISA-N
XLogP4.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The IUPAC name of 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride (CID 71300840) is 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride.
What is the SMILES notation for 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The canonical SMILES for 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride is COc1ccc2cc([C@H](C)C(=O)OCCN3CCN(C(=O)/C=C/c4ccccc4)CC3)ccc2c1.Cl.
What is the InChIKey of 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The InChIKey is MOEDKLYEGWXZMX-LZVFAFQISA-N. The full InChI is InChI=1S/C29H32N2O4.ClH/c1-22(24-9-10-26-21-27(34-2)12-11-25(26)20-24)29(33)35-19-18-30-14-16-31(17-15-30)28(32)13-8-23-6-4-3-5-7-23;/h3-13,20-22H,14-19H2,1-2H3;1H/b13-8+;/t22-;/m0./s1.
What are the key properties of 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride has a molecular weight of 509.05 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 71300840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).