2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C36H42N2O6 — CID 24840401

IUPAC2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN3CCN(CCOC(=O)[C@@H](C)c4ccc5cc(OC)ccc5c4)CC3)ccc2c1
InChIInChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3/t25-,26-/m0/s1
InChIKeySMTKYORFZSFAQI-UIOOFZCWSA-N
MW598.74 g/mol
LogP5.62
Rot. Bonds12

About 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 24840401) has the molecular formula C36H42N2O6 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID24840401
Molecular FormulaC36H42N2O6
Molecular Weight598.74 g/mol
Exact Mass598.30
IUPAC Name2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN3CCN(CCOC(=O)[C@@H](C)c4ccc5cc(OC)ccc5c4)CC3)ccc2c1
InChIInChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3/t25-,26-/m0/s1
InChIKeySMTKYORFZSFAQI-UIOOFZCWSA-N
XLogP5.62
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 24840401) is 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCN3CCN(CCOC(=O)[C@@H](C)c4ccc5cc(OC)ccc5c4)CC3)ccc2c1.
What is the InChIKey of 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is SMTKYORFZSFAQI-UIOOFZCWSA-N. The full InChI is InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 598.74 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 24840401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).