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

C38H49ClN2O9 — CID 129241696

IUPAC5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCC(CCCC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H49ClN2O9/c1-24(5-4-8-35(46)41(17-18-42)21-32(44)36(47)37(48)33(45)22-43)25-9-12-31(39)26(19-25)23-49-38(14-15-38)30-20-40-16-13-28(30)29-6-2-3-7-34(29)50-27-10-11-27/h2-3,6-7,9,12-13,16,19-20,24,27,32-33,36-37,42-45,47-48H,4-5,8,10-11,14-15,17-18,21-23H2,1H3/t24?,32-,33+,36+,37+/m0/s1
InChIKeyOKTIMLBCEAUURQ-YMPVADNQSA-N
MW713.27 g/mol
LogP3.68
Rot. Bonds20

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

5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (PubChem CID 129241696) has the molecular formula C38H49ClN2O9 and a molecular weight of 713.27 g/mol. Its IUPAC name is 5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.

Molecular Properties

Compound Name5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
PubChem CID129241696
Molecular FormulaC38H49ClN2O9
Molecular Weight713.27 g/mol
Exact Mass712.31
IUPAC Name5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCC(CCCC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H49ClN2O9/c1-24(5-4-8-35(46)41(17-18-42)21-32(44)36(47)37(48)33(45)22-43)25-9-12-31(39)26(19-25)23-49-38(14-15-38)30-20-40-16-13-28(30)29-6-2-3-7-34(29)50-27-10-11-27/h2-3,6-7,9,12-13,16,19-20,24,27,32-33,36-37,42-45,47-48H,4-5,8,10-11,14-15,17-18,21-23H2,1H3/t24?,32-,33+,36+,37+/m0/s1
InChIKeyOKTIMLBCEAUURQ-YMPVADNQSA-N
XLogP3.68
TPSA173.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.27
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-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-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The IUPAC name of 5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (CID 129241696) is 5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.
What is the SMILES notation for 5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The canonical SMILES for 5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is CC(CCCC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The InChIKey is OKTIMLBCEAUURQ-YMPVADNQSA-N. The full InChI is InChI=1S/C38H49ClN2O9/c1-24(5-4-8-35(46)41(17-18-42)21-32(44)36(47)37(48)33(45)22-43)25-9-12-31(39)26(19-25)23-49-38(14-15-38)30-20-40-16-13-28(30)29-6-2-3-7-34(29)50-27-10-11-27/h2-3,6-7,9,12-13,16,19-20,24,27,32-33,36-37,42-45,47-48H,4-5,8,10-11,14-15,17-18,21-23H2,1H3/t24?,32-,33+,36+,37+/m0/s1.
What are the key properties of 5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide has a molecular weight of 713.27 g/mol, XLogP of 3.68, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is sourced from PubChem (CID 129241696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).