ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate

C29H30Cl2N2O4 — CID 146965949

IUPACethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
SMILESCCCC(C(=O)OCC)N1C(=O)C(Cc2ccncc2)O[C@@H](c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H30Cl2N2O4/c1-3-5-24(29(35)36-4-2)33-26(20-6-10-22(30)11-7-20)27(21-8-12-23(31)13-9-21)37-25(28(33)34)18-19-14-16-32-17-15-19/h6-17,24-27H,3-5,18H2,1-2H3/t24?,25?,26?,27-/m0/s1
InChIKeyALMRQIINYBSHJQ-GVHAAITQSA-N
MW541.48 g/mol
LogP6.37
Rot. Bonds9

About ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate

ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate (PubChem CID 146965949) has the molecular formula C29H30Cl2N2O4 and a molecular weight of 541.48 g/mol. Its IUPAC name is ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
PubChem CID146965949
Molecular FormulaC29H30Cl2N2O4
Molecular Weight541.48 g/mol
Exact Mass540.16
IUPAC Nameethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
SMILESCCCC(C(=O)OCC)N1C(=O)C(Cc2ccncc2)O[C@@H](c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H30Cl2N2O4/c1-3-5-24(29(35)36-4-2)33-26(20-6-10-22(30)11-7-20)27(21-8-12-23(31)13-9-21)37-25(28(33)34)18-19-14-16-32-17-15-19/h6-17,24-27H,3-5,18H2,1-2H3/t24?,25?,26?,27-/m0/s1
InChIKeyALMRQIINYBSHJQ-GVHAAITQSA-N
XLogP6.37
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate with MolForge

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Related Compounds

ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 118632013
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 158321679
2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 163942971
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 162217890
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 90358104
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
CID 90372044
2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 118622826
methyl 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
CID 118622935
methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
CID 118622936
[3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate
CID 137355606
2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 118622976
ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 118633811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate?
The IUPAC name of ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate (CID 146965949) is ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate.
What is the SMILES notation for ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate?
The canonical SMILES for ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate is CCCC(C(=O)OCC)N1C(=O)C(Cc2ccncc2)O[C@@H](c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate?
The InChIKey is ALMRQIINYBSHJQ-GVHAAITQSA-N. The full InChI is InChI=1S/C29H30Cl2N2O4/c1-3-5-24(29(35)36-4-2)33-26(20-6-10-22(30)11-7-20)27(21-8-12-23(31)13-9-21)37-25(28(33)34)18-19-14-16-32-17-15-19/h6-17,24-27H,3-5,18H2,1-2H3/t24?,25?,26?,27-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate?
ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate has a molecular weight of 541.48 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate is sourced from PubChem (CID 146965949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).