5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide

C39H52N2O8 — CID 129242333

IUPAC5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCC(C)c1ccc(C)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C39H52N2O8/c1-4-41(22-33(43)37(46)38(47)34(44)23-42)36(45)11-7-8-25(2)27-13-12-26(3)28(20-27)24-48-39(17-18-39)32-21-40-19-16-30(32)31-9-5-6-10-35(31)49-29-14-15-29/h5-6,9-10,12-13,16,19-21,25,29,33-34,37-38,42-44,46-47H,4,7-8,11,14-15,17-18,22-24H2,1-3H3/t25?,33-,34+,37+,38+/m0/s1
InChIKeyMUAVRPKFHWCEQE-HXLJIXLFSA-N
MW676.85 g/mol
LogP4.36
Rot. Bonds19

About 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide

5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (PubChem CID 129242333) has the molecular formula C39H52N2O8 and a molecular weight of 676.85 g/mol. Its IUPAC name is 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.

Molecular Properties

Compound Name5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
PubChem CID129242333
Molecular FormulaC39H52N2O8
Molecular Weight676.85 g/mol
Exact Mass676.37
IUPAC Name5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCC(C)c1ccc(C)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C39H52N2O8/c1-4-41(22-33(43)37(46)38(47)34(44)23-42)36(45)11-7-8-25(2)27-13-12-26(3)28(20-27)24-48-39(17-18-39)32-21-40-19-16-30(32)31-9-5-6-10-35(31)49-29-14-15-29/h5-6,9-10,12-13,16,19-21,25,29,33-34,37-38,42-44,46-47H,4,7-8,11,14-15,17-18,22-24H2,1-3H3/t25?,33-,34+,37+,38+/m0/s1
InChIKeyMUAVRPKFHWCEQE-HXLJIXLFSA-N
XLogP4.36
TPSA152.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.85
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The IUPAC name of 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (CID 129242333) is 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.
What is the SMILES notation for 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The canonical SMILES for 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCC(C)c1ccc(C)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The InChIKey is MUAVRPKFHWCEQE-HXLJIXLFSA-N. The full InChI is InChI=1S/C39H52N2O8/c1-4-41(22-33(43)37(46)38(47)34(44)23-42)36(45)11-7-8-25(2)27-13-12-26(3)28(20-27)24-48-39(17-18-39)32-21-40-19-16-30(32)31-9-5-6-10-35(31)49-29-14-15-29/h5-6,9-10,12-13,16,19-21,25,29,33-34,37-38,42-44,46-47H,4,7-8,11,14-15,17-18,22-24H2,1-3H3/t25?,33-,34+,37+,38+/m0/s1.
What are the key properties of 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide has a molecular weight of 676.85 g/mol, XLogP of 4.36, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is sourced from PubChem (CID 129242333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).