ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate

C27H44N2O4 — CID 57184815

IUPACethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)NC(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)CC(C)C
InChIInChI=1S/C27H44N2O4/c1-6-33-26(32)12-8-11-25(31)28-23(17-20(2)3)13-15-29-16-14-27(5,21(4)19-29)22-9-7-10-24(30)18-22/h7,9-10,18,20-21,23,30H,6,8,11-17,19H2,1-5H3,(H,28,31)
InChIKeyZQGKDWWKJHLVRA-UHFFFAOYSA-N
MW460.66 g/mol
LogP4.65
Rot. Bonds12

About ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate

ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate (PubChem CID 57184815) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate
PubChem CID57184815
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Nameethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)NC(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)CC(C)C
InChIInChI=1S/C27H44N2O4/c1-6-33-26(32)12-8-11-25(31)28-23(17-20(2)3)13-15-29-16-14-27(5,21(4)19-29)22-9-7-10-24(30)18-22/h7,9-10,18,20-21,23,30H,6,8,11-17,19H2,1-5H3,(H,28,31)
InChIKeyZQGKDWWKJHLVRA-UHFFFAOYSA-N
XLogP4.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate?
The IUPAC name of ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate (CID 57184815) is ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate is CCOC(=O)CCCC(=O)NC(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)CC(C)C.
What is the InChIKey of ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate?
The InChIKey is ZQGKDWWKJHLVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O4/c1-6-33-26(32)12-8-11-25(31)28-23(17-20(2)3)13-15-29-16-14-27(5,21(4)19-29)22-9-7-10-24(30)18-22/h7,9-10,18,20-21,23,30H,6,8,11-17,19H2,1-5H3,(H,28,31).
What are the key properties of ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate?
ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate has a molecular weight of 460.66 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 57184815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).